(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H23ClF2N4O7 — CID 59043756

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23ClF2N4O7/c1-9(25-17(31)11-4-12(21)13(24)5-15(11)34-2)19(33)27-8-20(22,23)6-14(27)18(32)26-10(7-28)3-16(29)30/h4-5,7,9-10,14H,3,6,8,24H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)/t9-,10-,14-/m0/s1
InChIKeyCJDADAVGXXVJKH-BHDSKKPTSA-N
MW504.87 g/mol
LogP0.44
Rot. Bonds9

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043756) has the molecular formula C20H23ClF2N4O7 and a molecular weight of 504.87 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043756
Molecular FormulaC20H23ClF2N4O7
Molecular Weight504.87 g/mol
Exact Mass504.12
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23ClF2N4O7/c1-9(25-17(31)11-4-12(21)13(24)5-15(11)34-2)19(33)27-8-20(22,23)6-14(27)18(32)26-10(7-28)3-16(29)30/h4-5,7,9-10,14H,3,6,8,24H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)/t9-,10-,14-/m0/s1
InChIKeyCJDADAVGXXVJKH-BHDSKKPTSA-N
XLogP0.44
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043756) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@@H](C)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-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is CJDADAVGXXVJKH-BHDSKKPTSA-N. The full InChI is InChI=1S/C20H23ClF2N4O7/c1-9(25-17(31)11-4-12(21)13(24)5-15(11)34-2)19(33)27-8-20(22,23)6-14(27)18(32)26-10(7-28)3-16(29)30/h4-5,7,9-10,14H,3,6,8,24H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)/t9-,10-,14-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 504.87 g/mol, XLogP of 0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).