4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide

C41H46N6O6S — CID 174003892

IUPAC4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide
SMILESCc1ncsc1-c1ccc([C@@H](C)CC(=O)NCCCC(=O)NCCN(C)C(=O)c2ccc(C(=O)C=C(N)C(=O)N[C@@H]3CCc4ccccc43)cc2O)cc1
InChIInChI=1S/C41H46N6O6S/c1-25(27-10-12-29(13-11-27)39-26(2)45-24-54-39)21-38(51)43-18-6-9-37(50)44-19-20-47(3)41(53)32-16-14-30(22-36(32)49)35(48)23-33(42)40(52)46-34-17-15-28-7-4-5-8-31(28)34/h4-5,7-8,10-14,16,22-25,34,49H,6,9,15,17-21,42H2,1-3H3,(H,43,51)(H,44,50)(H,46,52)/t25-,34+/m0/s1
InChIKeySJASGPRQVHSCLW-WNSROMTISA-N
MW750.92 g/mol
LogP4.93
Rot. Bonds16

About 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide

4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide (PubChem CID 174003892) has the molecular formula C41H46N6O6S and a molecular weight of 750.92 g/mol. Its IUPAC name is 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide
PubChem CID174003892
Molecular FormulaC41H46N6O6S
Molecular Weight750.92 g/mol
Exact Mass750.32
IUPAC Name4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide
SMILESCc1ncsc1-c1ccc([C@@H](C)CC(=O)NCCCC(=O)NCCN(C)C(=O)c2ccc(C(=O)C=C(N)C(=O)N[C@@H]3CCc4ccccc43)cc2O)cc1
InChIInChI=1S/C41H46N6O6S/c1-25(27-10-12-29(13-11-27)39-26(2)45-24-54-39)21-38(51)43-18-6-9-37(50)44-19-20-47(3)41(53)32-16-14-30(22-36(32)49)35(48)23-33(42)40(52)46-34-17-15-28-7-4-5-8-31(28)34/h4-5,7-8,10-14,16,22-25,34,49H,6,9,15,17-21,42H2,1-3H3,(H,43,51)(H,44,50)(H,46,52)/t25-,34+/m0/s1
InChIKeySJASGPRQVHSCLW-WNSROMTISA-N
XLogP4.93
TPSA183.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.92
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide?
The IUPAC name of 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide (CID 174003892) is 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide?
The canonical SMILES for 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide is Cc1ncsc1-c1ccc([C@@H](C)CC(=O)NCCCC(=O)NCCN(C)C(=O)c2ccc(C(=O)C=C(N)C(=O)N[C@@H]3CCc4ccccc43)cc2O)cc1.
What is the InChIKey of 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide?
The InChIKey is SJASGPRQVHSCLW-WNSROMTISA-N. The full InChI is InChI=1S/C41H46N6O6S/c1-25(27-10-12-29(13-11-27)39-26(2)45-24-54-39)21-38(51)43-18-6-9-37(50)44-19-20-47(3)41(53)32-16-14-30(22-36(32)49)35(48)23-33(42)40(52)46-34-17-15-28-7-4-5-8-31(28)34/h4-5,7-8,10-14,16,22-25,34,49H,6,9,15,17-21,42H2,1-3H3,(H,43,51)(H,44,50)(H,46,52)/t25-,34+/m0/s1.
What are the key properties of 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide?
4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide has a molecular weight of 750.92 g/mol, XLogP of 4.93, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobut-2-enoyl]-2-hydroxy-N-methyl-N-[2-[4-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]butanoylamino]ethyl]benzamide is sourced from PubChem (CID 174003892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).