(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C28H37ClN6O4S — CID 58911803

IUPAC(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C28H37ClN6O4S/c1-16(30-3)24(37)32-23(18-9-5-4-6-10-18)27(39)35-14-8-13-21(35)25(38)34-26-22(19-11-7-12-20(29)15-19)33-28(40-26)31-17(2)36/h7,11-12,15-16,18,21,23,30H,4-6,8-10,13-14H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,36)/t16-,21-,23-/m0/s1
InChIKeyXJPHFRVXVRRTCL-YROCYRMSSA-N
MW589.16 g/mol
LogP4.02
Rot. Bonds9

About (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 58911803) has the molecular formula C28H37ClN6O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID58911803
Molecular FormulaC28H37ClN6O4S
Molecular Weight589.16 g/mol
Exact Mass588.23
IUPAC Name(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C28H37ClN6O4S/c1-16(30-3)24(37)32-23(18-9-5-4-6-10-18)27(39)35-14-8-13-21(35)25(38)34-26-22(19-11-7-12-20(29)15-19)33-28(40-26)31-17(2)36/h7,11-12,15-16,18,21,23,30H,4-6,8-10,13-14H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,36)/t16-,21-,23-/m0/s1
InChIKeyXJPHFRVXVRRTCL-YROCYRMSSA-N
XLogP4.02
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.16
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 58911803) is (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is XJPHFRVXVRRTCL-YROCYRMSSA-N. The full InChI is InChI=1S/C28H37ClN6O4S/c1-16(30-3)24(37)32-23(18-9-5-4-6-10-18)27(39)35-14-8-13-21(35)25(38)34-26-22(19-11-7-12-20(29)15-19)33-28(40-26)31-17(2)36/h7,11-12,15-16,18,21,23,30H,4-6,8-10,13-14H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,36)/t16-,21-,23-/m0/s1.
What are the key properties of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 589.16 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).