(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide

C30H43ClN4O6 — CID 89282830

IUPAC(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC1CC2CC(C)C(O[C@H](O)[C@H](CC=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)c3ccc(N)c(Cl)c3)C(C1)C2
InChIInChI=1S/C30H43ClN4O6/c1-16-11-19-13-17(2)26(21(12-16)14-19)41-30(40)24(8-10-36)34-28(38)25-5-4-9-35(25)29(39)18(3)33-27(37)20-6-7-23(32)22(31)15-20/h6-7,10,15-19,21,24-26,30,40H,4-5,8-9,11-14,32H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,18-,19?,21?,24-,25-,26?,30-/m0/s1
InChIKeyRTRDYXMHZBZPLH-NMBLBNCJSA-N
MW591.15 g/mol
LogP2.90
Rot. Bonds10

About (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 89282830) has the molecular formula C30H43ClN4O6 and a molecular weight of 591.15 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID89282830
Molecular FormulaC30H43ClN4O6
Molecular Weight591.15 g/mol
Exact Mass590.29
IUPAC Name(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC1CC2CC(C)C(O[C@H](O)[C@H](CC=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)c3ccc(N)c(Cl)c3)C(C1)C2
InChIInChI=1S/C30H43ClN4O6/c1-16-11-19-13-17(2)26(21(12-16)14-19)41-30(40)24(8-10-36)34-28(38)25-5-4-9-35(25)29(39)18(3)33-27(37)20-6-7-23(32)22(31)15-20/h6-7,10,15-19,21,24-26,30,40H,4-5,8-9,11-14,32H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,18-,19?,21?,24-,25-,26?,30-/m0/s1
InChIKeyRTRDYXMHZBZPLH-NMBLBNCJSA-N
XLogP2.90
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.15
LogP ≤ 52.90
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'}, {'alert_name': 'het-C-het_not_in_ring', '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,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 89282830) is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC1CC2CC(C)C(O[C@H](O)[C@H](CC=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)c3ccc(N)c(Cl)c3)C(C1)C2.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RTRDYXMHZBZPLH-NMBLBNCJSA-N. The full InChI is InChI=1S/C30H43ClN4O6/c1-16-11-19-13-17(2)26(21(12-16)14-19)41-30(40)24(8-10-36)34-28(38)25-5-4-9-35(25)29(39)18(3)33-27(37)20-6-7-23(32)22(31)15-20/h6-7,10,15-19,21,24-26,30,40H,4-5,8-9,11-14,32H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,18-,19?,21?,24-,25-,26?,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 591.15 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S,2S)-1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]-1-hydroxy-4-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).