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

C20H23ClF2N4O6 — CID 59043796

IUPAC(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23ClF2N4O6/c1-2-14(26-17(31)10-3-4-13(24)12(21)5-10)19(33)27-9-20(22,23)7-15(27)18(32)25-11(8-28)6-16(29)30/h3-5,8,11,14-15H,2,6-7,9,24H2,1H3,(H,25,32)(H,26,31)(H,29,30)/t11-,14-,15?/m0/s1
InChIKeyBNISFTMJWYKKKG-NRHGISANSA-N
MW488.88 g/mol
LogP0.83
Rot. Bonds9

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

(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043796) has the molecular formula C20H23ClF2N4O6 and a molecular weight of 488.88 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043796
Molecular FormulaC20H23ClF2N4O6
Molecular Weight488.88 g/mol
Exact Mass488.13
IUPAC Name(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23ClF2N4O6/c1-2-14(26-17(31)10-3-4-13(24)12(21)5-10)19(33)27-9-20(22,23)7-15(27)18(32)25-11(8-28)6-16(29)30/h3-5,8,11,14-15H,2,6-7,9,24H2,1H3,(H,25,32)(H,26,31)(H,29,30)/t11-,14-,15?/m0/s1
InChIKeyBNISFTMJWYKKKG-NRHGISANSA-N
XLogP0.83
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 50.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043796) is (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is BNISFTMJWYKKKG-NRHGISANSA-N. The full InChI is InChI=1S/C20H23ClF2N4O6/c1-2-14(26-17(31)10-3-4-13(24)12(21)5-10)19(33)27-9-20(22,23)7-15(27)18(32)25-11(8-28)6-16(29)30/h3-5,8,11,14-15H,2,6-7,9,24H2,1H3,(H,25,32)(H,26,31)(H,29,30)/t11-,14-,15?/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 488.88 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]butanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).