N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

C34H35FN4O9 — CID 59947569

IUPACN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C34H35FN4O9/c1-19-11-22(12-20(2)31(19)43)32(44)37-25-15-38(29(41)18-46-3)27-13-23(35)9-10-26(27)39(33(25)45)16-28(40)36-24-14-30(42)48-34(24)47-17-21-7-5-4-6-8-21/h4-13,24-25,34,43H,14-18H2,1-3H3,(H,36,40)(H,37,44)/t24-,25-,34?/m0/s1
InChIKeyBWCCPAQAVBQQGG-QRRNPLKQSA-N
MW662.67 g/mol
LogP2.25
Rot. Bonds10

About N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide

N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (PubChem CID 59947569) has the molecular formula C34H35FN4O9 and a molecular weight of 662.67 g/mol. Its IUPAC name is N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
PubChem CID59947569
Molecular FormulaC34H35FN4O9
Molecular Weight662.67 g/mol
Exact Mass662.24
IUPAC NameN-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide
SMILESCOCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C34H35FN4O9/c1-19-11-22(12-20(2)31(19)43)32(44)37-25-15-38(29(41)18-46-3)27-13-23(35)9-10-26(27)39(33(25)45)16-28(40)36-24-14-30(42)48-34(24)47-17-21-7-5-4-6-8-21/h4-13,24-25,34,43H,14-18H2,1-3H3,(H,36,40)(H,37,44)/t24-,25-,34?/m0/s1
InChIKeyBWCCPAQAVBQQGG-QRRNPLKQSA-N
XLogP2.25
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.67
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The IUPAC name of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide (CID 59947569) is N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is COCC(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
The InChIKey is BWCCPAQAVBQQGG-QRRNPLKQSA-N. The full InChI is InChI=1S/C34H35FN4O9/c1-19-11-22(12-20(2)31(19)43)32(44)37-25-15-38(29(41)18-46-3)27-13-23(35)9-10-26(27)39(33(25)45)16-28(40)36-24-14-30(42)48-34(24)47-17-21-7-5-4-6-8-21/h4-13,24-25,34,43H,14-18H2,1-3H3,(H,36,40)(H,37,44)/t24-,25-,34?/m0/s1.
What are the key properties of N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide?
N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide has a molecular weight of 662.67 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-fluoro-5-(2-methoxyacetyl)-2-oxo-1-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide is sourced from PubChem (CID 59947569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).