(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C32H42F2N4O5 — CID 11801735

IUPAC(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
InChIKeyKJYLKYPXNIJZLI-QKDODKLFSA-N
MW600.71 g/mol
LogP3.58
Rot. Bonds14

About (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 11801735) has the molecular formula C32H42F2N4O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID11801735
Molecular FormulaC32H42F2N4O5
Molecular Weight600.71 g/mol
Exact Mass600.31
IUPAC Name(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
InChIKeyKJYLKYPXNIJZLI-QKDODKLFSA-N
XLogP3.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 11801735) is (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNCc2ccccc2)C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KJYLKYPXNIJZLI-QKDODKLFSA-N. The full InChI is InChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 3.58, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11801735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).