(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H25ClF2N4O6 — CID 59043810

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H25ClF2N4O6/c1-10(2)17(27-18(32)11-3-4-14(25)13(22)5-11)20(34)28-9-21(23,24)7-15(28)19(33)26-12(8-29)6-16(30)31/h3-5,8,10,12,15,17H,6-7,9,25H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)/t12-,15-,17-/m0/s1
InChIKeyXVRWTXOBJMUSFK-NUTKFTJISA-N
MW502.90 g/mol
LogP1.07
Rot. Bonds9

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043810) has the molecular formula C21H25ClF2N4O6 and a molecular weight of 502.90 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043810
Molecular FormulaC21H25ClF2N4O6
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H25ClF2N4O6/c1-10(2)17(27-18(32)11-3-4-14(25)13(22)5-11)20(34)28-9-21(23,24)7-15(28)19(33)26-12(8-29)6-16(30)31/h3-5,8,10,12,15,17H,6-7,9,25H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)/t12-,15-,17-/m0/s1
InChIKeyXVRWTXOBJMUSFK-NUTKFTJISA-N
XLogP1.07
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043810) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is XVRWTXOBJMUSFK-NUTKFTJISA-N. The full InChI is InChI=1S/C21H25ClF2N4O6/c1-10(2)17(27-18(32)11-3-4-14(25)13(22)5-11)20(34)28-9-21(23,24)7-15(28)19(33)26-12(8-29)6-16(30)31/h3-5,8,10,12,15,17H,6-7,9,25H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)/t12-,15-,17-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 502.90 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).