[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate

C32H35F2N7O8 — CID 129088494

IUPAC[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate
SMILESC=C1N=C(NC(=O)OCc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)c3ccncc3)cc2)C=CN1C1OC(CO)C(O)C1(F)F
InChIInChI=1S/C32H35F2N7O8/c1-18(36-27(44)21-9-12-35-13-10-21)29(46)41-14-3-4-23(41)28(45)38-22-7-5-20(6-8-22)17-48-31(47)39-25-11-15-40(19(2)37-25)30-32(33,34)26(43)24(16-42)49-30/h5-13,15,18,23-24,26,30,42-43H,2-4,14,16-17H2,1H3,(H,36,44)(H,38,45)(H,37,39,47)/t18-,23+,24?,26?,30?/m1/s1
InChIKeyJKLBVHHBBJTLKQ-QJSVIHTHSA-N
MW683.67 g/mol
LogP1.47
Rot. Bonds9

About [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate

[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate (PubChem CID 129088494) has the molecular formula C32H35F2N7O8 and a molecular weight of 683.67 g/mol. Its IUPAC name is [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate
PubChem CID129088494
Molecular FormulaC32H35F2N7O8
Molecular Weight683.67 g/mol
Exact Mass683.25
IUPAC Name[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate
SMILESC=C1N=C(NC(=O)OCc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)c3ccncc3)cc2)C=CN1C1OC(CO)C(O)C1(F)F
InChIInChI=1S/C32H35F2N7O8/c1-18(36-27(44)21-9-12-35-13-10-21)29(46)41-14-3-4-23(41)28(45)38-22-7-5-20(6-8-22)17-48-31(47)39-25-11-15-40(19(2)37-25)30-32(33,34)26(43)24(16-42)49-30/h5-13,15,18,23-24,26,30,42-43H,2-4,14,16-17H2,1H3,(H,36,44)(H,38,45)(H,37,39,47)/t18-,23+,24?,26?,30?/m1/s1
InChIKeyJKLBVHHBBJTLKQ-QJSVIHTHSA-N
XLogP1.47
TPSA195.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.67
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate?
The IUPAC name of [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate (CID 129088494) is [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate.
What is the SMILES notation for [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate?
The canonical SMILES for [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate is C=C1N=C(NC(=O)OCc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)c3ccncc3)cc2)C=CN1C1OC(CO)C(O)C1(F)F.
What is the InChIKey of [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate?
The InChIKey is JKLBVHHBBJTLKQ-QJSVIHTHSA-N. The full InChI is InChI=1S/C32H35F2N7O8/c1-18(36-27(44)21-9-12-35-13-10-21)29(46)41-14-3-4-23(41)28(45)38-22-7-5-20(6-8-22)17-48-31(47)39-25-11-15-40(19(2)37-25)30-32(33,34)26(43)24(16-42)49-30/h5-13,15,18,23-24,26,30,42-43H,2-4,14,16-17H2,1H3,(H,36,44)(H,38,45)(H,37,39,47)/t18-,23+,24?,26?,30?/m1/s1.
What are the key properties of [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate?
[4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate has a molecular weight of 683.67 g/mol, XLogP of 1.47, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-yl]carbamate is sourced from PubChem (CID 129088494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).