(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide (Q27166512)

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

9 October 2016

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₈H₅₀N₆O₅

1 reference

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

9 October 2016

canonical SMILES

CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

1 reference

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

9 October 2016

isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

1 reference

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27-,30-,31-,32-,33+/m0/s1

9 October 2016

Identifiers

InChI

1 reference

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

QWAXKHKRTORLEM-AZFKVOMOSA-N

9 October 2016

InChIKey

2 references

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N~1~-{(2S,3R)-4-[(3S,4aS,8aR)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide (English)

9 October 2016

1 reference

QC-Asn-Phe-psi [CH(OH)CH2N]DIQ-NH-tBu (English)

9 October 2016

ChEBI ID

94712

mapping relation type

1 reference