[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate

C31H42N6O7 — CID 174019447

IUPAC[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate
SMILESC/N=C(\C)C(C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)c1cc2c(OC)cccc2[nH]1)C(C)C)=C(C)N
InChIInChI=1S/C31H42N6O7/c1-17(2)37(27(39)15-35-30(41)23-14-21-22(36-23)10-7-11-26(21)43-6)24(13-20-9-8-12-34-29(20)40)25(38)16-44-31(42)28(18(3)32)19(4)33-5/h7,10-11,14,17,20,24,36H,8-9,12-13,15-16,32H2,1-6H3,(H,34,40)(H,35,41)/b28-18?,33-19+/t20-,24-/m0/s1
InChIKeyGKNGPEMVTHQVKQ-XAVVQXSUSA-N
MW610.71 g/mol
LogP1.86
Rot. Bonds13

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate (PubChem CID 174019447) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate.

Molecular Properties

Compound Name[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate
PubChem CID174019447
Molecular FormulaC31H42N6O7
Molecular Weight610.71 g/mol
Exact Mass610.31
IUPAC Name[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate
SMILESC/N=C(\C)C(C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)c1cc2c(OC)cccc2[nH]1)C(C)C)=C(C)N
InChIInChI=1S/C31H42N6O7/c1-17(2)37(27(39)15-35-30(41)23-14-21-22(36-23)10-7-11-26(21)43-6)24(13-20-9-8-12-34-29(20)40)25(38)16-44-31(42)28(18(3)32)19(4)33-5/h7,10-11,14,17,20,24,36H,8-9,12-13,15-16,32H2,1-6H3,(H,34,40)(H,35,41)/b28-18?,33-19+/t20-,24-/m0/s1
InChIKeyGKNGPEMVTHQVKQ-XAVVQXSUSA-N
XLogP1.86
TPSA185.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate?
The IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate (CID 174019447) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate.
What is the SMILES notation for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate?
The canonical SMILES for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate is C/N=C(\C)C(C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)N(C(=O)CNC(=O)c1cc2c(OC)cccc2[nH]1)C(C)C)=C(C)N.
What is the InChIKey of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate?
The InChIKey is GKNGPEMVTHQVKQ-XAVVQXSUSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-17(2)37(27(39)15-35-30(41)23-14-21-22(36-23)10-7-11-26(21)43-6)24(13-20-9-8-12-34-29(20)40)25(38)16-44-31(42)28(18(3)32)19(4)33-5/h7,10-11,14,17,20,24,36H,8-9,12-13,15-16,32H2,1-6H3,(H,34,40)(H,35,41)/b28-18?,33-19+/t20-,24-/m0/s1.
What are the key properties of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate?
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate has a molecular weight of 610.71 g/mol, XLogP of 1.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]-propan-2-ylamino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 3-amino-2-(C,N-dimethylcarbonimidoyl)but-2-enoate is sourced from PubChem (CID 174019447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).