1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

C35H40F3N5O3 — CID 68963235

IUPAC1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CN(Cc2ccccn2)C(=O)[C@H]1N(C(=O)[C@@H](N)CC(C)(C)F)[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F
InChIInChI=1S/C35H40F3N5O3/c1-21-19-42(20-26-6-4-5-17-41-26)32(45)28(21)43(31(44)27(39)18-34(2,3)38)29(30(36)37)24-9-7-22(8-10-24)23-11-13-25(14-12-23)35(15-16-35)33(40)46/h4-14,17,21,27-30H,15-16,18-20,39H2,1-3H3,(H2,40,46)/t21-,27-,28-,29-/m0/s1
InChIKeyDFVGVNPIMQXYHR-BQVIPMCUSA-N
MW635.73 g/mol
LogP4.91
Rot. Bonds12

About 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 68963235) has the molecular formula C35H40F3N5O3 and a molecular weight of 635.73 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID68963235
Molecular FormulaC35H40F3N5O3
Molecular Weight635.73 g/mol
Exact Mass635.31
IUPAC Name1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CN(Cc2ccccn2)C(=O)[C@H]1N(C(=O)[C@@H](N)CC(C)(C)F)[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F
InChIInChI=1S/C35H40F3N5O3/c1-21-19-42(20-26-6-4-5-17-41-26)32(45)28(21)43(31(44)27(39)18-34(2,3)38)29(30(36)37)24-9-7-22(8-10-24)23-11-13-25(14-12-23)35(15-16-35)33(40)46/h4-14,17,21,27-30H,15-16,18-20,39H2,1-3H3,(H2,40,46)/t21-,27-,28-,29-/m0/s1
InChIKeyDFVGVNPIMQXYHR-BQVIPMCUSA-N
XLogP4.91
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 68963235) is 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is C[C@H]1CN(Cc2ccccn2)C(=O)[C@H]1N(C(=O)[C@@H](N)CC(C)(C)F)[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is DFVGVNPIMQXYHR-BQVIPMCUSA-N. The full InChI is InChI=1S/C35H40F3N5O3/c1-21-19-42(20-26-6-4-5-17-41-26)32(45)28(21)43(31(44)27(39)18-34(2,3)38)29(30(36)37)24-9-7-22(8-10-24)23-11-13-25(14-12-23)35(15-16-35)33(40)46/h4-14,17,21,27-30H,15-16,18-20,39H2,1-3H3,(H2,40,46)/t21-,27-,28-,29-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 635.73 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-[(3S,4S)-4-methyl-2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68963235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).