[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid

C31H33FN4O6 — CID 123883745

IUPAC[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)O)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H33FN4O6/c1-31(2,3)42-30(41)35-25(15-19-6-12-24(13-7-19)34-29(39)40)28(38)36-14-4-5-26(36)21-16-22(18-33-17-21)27(37)20-8-10-23(32)11-9-20/h6-13,16-18,25-26,34H,4-5,14-15H2,1-3H3,(H,35,41)(H,39,40)/t25-,26-/m0/s1
InChIKeyCVYLFLZISFKPGK-UIOOFZCWSA-N
MW576.63 g/mol
LogP5.34
Rot. Bonds8

About [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid

[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid (PubChem CID 123883745) has the molecular formula C31H33FN4O6 and a molecular weight of 576.63 g/mol. Its IUPAC name is [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid
PubChem CID123883745
Molecular FormulaC31H33FN4O6
Molecular Weight576.63 g/mol
Exact Mass576.24
IUPAC Name[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)O)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C31H33FN4O6/c1-31(2,3)42-30(41)35-25(15-19-6-12-24(13-7-19)34-29(39)40)28(38)36-14-4-5-26(36)21-16-22(18-33-17-21)27(37)20-8-10-23(32)11-9-20/h6-13,16-18,25-26,34H,4-5,14-15H2,1-3H3,(H,35,41)(H,39,40)/t25-,26-/m0/s1
InChIKeyCVYLFLZISFKPGK-UIOOFZCWSA-N
XLogP5.34
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid?
The IUPAC name of [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid (CID 123883745) is [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)O)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid?
The InChIKey is CVYLFLZISFKPGK-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H33FN4O6/c1-31(2,3)42-30(41)35-25(15-19-6-12-24(13-7-19)34-29(39)40)28(38)36-14-4-5-26(36)21-16-22(18-33-17-21)27(37)20-8-10-23(32)11-9-20/h6-13,16-18,25-26,34H,4-5,14-15H2,1-3H3,(H,35,41)(H,39,40)/t25-,26-/m0/s1.
What are the key properties of [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid?
[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid has a molecular weight of 576.63 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid is sourced from PubChem (CID 123883745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).