2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C33H36F2N4O6 — CID 162695931

IUPAC2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H36F2N4O6/c1-44-28-11-5-10-23-22(28)14-25(37-23)31(43)39-19-32(18-33(32,34)35)15-26(39)30(42)38-24(13-21-9-6-12-36-29(21)41)27(40)17-45-16-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21,24,26,37H,6,9,12-13,15-19H2,1H3,(H,36,41)(H,38,42)/t21-,24-,26?,32?/m0/s1
InChIKeyMSMCRNYXXRHXIB-QFGPNDKSSA-N
MW622.67 g/mol
LogP3.60
Rot. Bonds11

About 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695931) has the molecular formula C33H36F2N4O6 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695931
Molecular FormulaC33H36F2N4O6
Molecular Weight622.67 g/mol
Exact Mass622.26
IUPAC Name2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H36F2N4O6/c1-44-28-11-5-10-23-22(28)14-25(37-23)31(43)39-19-32(18-33(32,34)35)15-26(39)30(42)38-24(13-21-9-6-12-36-29(21)41)27(40)17-45-16-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21,24,26,37H,6,9,12-13,15-19H2,1H3,(H,36,41)(H,38,42)/t21-,24-,26?,32?/m0/s1
InChIKeyMSMCRNYXXRHXIB-QFGPNDKSSA-N
XLogP3.60
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

Lufotrelvir
CID 154699467
PF-00835231
CID 11561899
compound 6 (WO2022133588)
CID 156023316
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 70331170
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 90936717
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclopropanecarboxylate
CID 143139062
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 143139096
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-cyanobenzoate
CID 146681158
4-methoxy-N-[(2S)-1-[[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 154702362
N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 154702364
SARS-CoV-2 3CLP and CoV inhibitor 5
CID 156023308
SARS-CoV-2 3CLP and CoV inhibitor 15a
CID 156023309

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695931) is 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)CC4(F)F)cc12.
What is the InChIKey of 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is MSMCRNYXXRHXIB-QFGPNDKSSA-N. The full InChI is InChI=1S/C33H36F2N4O6/c1-44-28-11-5-10-23-22(28)14-25(37-23)31(43)39-19-32(18-33(32,34)35)15-26(39)30(42)38-24(13-21-9-6-12-36-29(21)41)27(40)17-45-16-20-7-3-2-4-8-20/h2-5,7-8,10-11,14,21,24,26,37H,6,9,12-13,15-19H2,1H3,(H,36,41)(H,38,42)/t21-,24-,26?,32?/m0/s1.
What are the key properties of 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 622.67 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).