(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide

C29H34ClFN4O4 — CID 89001855

IUPAC(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)C[C@H]1C(=O)N[C@@H](CC=O)C1(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H34ClFN4O4/c1-17(33-26(37)19-8-9-23(32)22(30)13-19)28(39)35-16-21(31)14-24(35)27(38)34-25(10-11-36)29(2)15-20(29)12-18-6-4-3-5-7-18/h3-9,11,13,17,20-21,24-25H,10,12,14-16,32H2,1-2H3,(H,33,37)(H,34,38)/t17-,20-,21?,24-,25-,29?/m0/s1
InChIKeyITVBQZVNYHMEIM-PXCCNKFHSA-N
MW557.07 g/mol
LogP3.32
Rot. Bonds10

About (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 89001855) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID89001855
Molecular FormulaC29H34ClFN4O4
Molecular Weight557.07 g/mol
Exact Mass556.23
IUPAC Name(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)C[C@H]1C(=O)N[C@@H](CC=O)C1(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H34ClFN4O4/c1-17(33-26(37)19-8-9-23(32)22(30)13-19)28(39)35-16-21(31)14-24(35)27(38)34-25(10-11-36)29(2)15-20(29)12-18-6-4-3-5-7-18/h3-9,11,13,17,20-21,24-25H,10,12,14-16,32H2,1-2H3,(H,33,37)(H,34,38)/t17-,20-,21?,24-,25-,29?/m0/s1
InChIKeyITVBQZVNYHMEIM-PXCCNKFHSA-N
XLogP3.32
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide (CID 89001855) is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide is C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)C[C@H]1C(=O)N[C@@H](CC=O)C1(C)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ITVBQZVNYHMEIM-PXCCNKFHSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c1-17(33-26(37)19-8-9-23(32)22(30)13-19)28(39)35-16-21(31)14-24(35)27(38)34-25(10-11-36)29(2)15-20(29)12-18-6-4-3-5-7-18/h3-9,11,13,17,20-21,24-25H,10,12,14-16,32H2,1-2H3,(H,33,37)(H,34,38)/t17-,20-,21?,24-,25-,29?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 557.07 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 89001855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).