(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid

C26H34Cl2N4O7 — CID 71470445

IUPAC(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(Cl)=C/[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C26H34Cl2N4O7/c1-5-39-25(38)17(28)12-15(13-20(33)34)30-23(36)19-7-6-10-32(19)24(37)21(26(2,3)4)31-22(35)14-8-9-18(29)16(27)11-14/h8-9,11-12,15,19,21H,5-7,10,13,29H2,1-4H3,(H,30,36)(H,31,35)(H,33,34)/b17-12-/t15-,19-,21+/m1/s1
InChIKeyTXKOTWVFWKOZTI-KQDUIUSWSA-N
MW585.49 g/mol
LogP2.70
Rot. Bonds10

About (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid

(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid (PubChem CID 71470445) has the molecular formula C26H34Cl2N4O7 and a molecular weight of 585.49 g/mol. Its IUPAC name is (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
PubChem CID71470445
Molecular FormulaC26H34Cl2N4O7
Molecular Weight585.49 g/mol
Exact Mass584.18
IUPAC Name(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
SMILESCCOC(=O)/C(Cl)=C/[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C26H34Cl2N4O7/c1-5-39-25(38)17(28)12-15(13-20(33)34)30-23(36)19-7-6-10-32(19)24(37)21(26(2,3)4)31-22(35)14-8-9-18(29)16(27)11-14/h8-9,11-12,15,19,21H,5-7,10,13,29H2,1-4H3,(H,30,36)(H,31,35)(H,33,34)/b17-12-/t15-,19-,21+/m1/s1
InChIKeyTXKOTWVFWKOZTI-KQDUIUSWSA-N
XLogP2.70
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate
CID 135202259
(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide
CID 135202177
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11398092
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 147083287
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
4-amino-3-chloro-N-[1-[2-[[(2-ethoxy-5-oxooxolan-3-yl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 142380053
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 71470110
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206384
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid?
The IUPAC name of (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid (CID 71470445) is (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid.
What is the SMILES notation for (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid?
The canonical SMILES for (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid is CCOC(=O)/C(Cl)=C/[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.
What is the InChIKey of (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid?
The InChIKey is TXKOTWVFWKOZTI-KQDUIUSWSA-N. The full InChI is InChI=1S/C26H34Cl2N4O7/c1-5-39-25(38)17(28)12-15(13-20(33)34)30-23(36)19-7-6-10-32(19)24(37)21(26(2,3)4)31-22(35)14-8-9-18(29)16(27)11-14/h8-9,11-12,15,19,21H,5-7,10,13,29H2,1-4H3,(H,30,36)(H,31,35)(H,33,34)/b17-12-/t15-,19-,21+/m1/s1.
What are the key properties of (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid?
(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid has a molecular weight of 585.49 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid is sourced from PubChem (CID 71470445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).