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

C29H37N7O3S — CID 58911928

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-n2ccnc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H37N7O3S/c1-19(30-2)25(37)32-24(21-12-7-4-8-13-21)28(39)36-16-9-14-22(36)26(38)34-27-23(20-10-5-3-6-11-20)33-29(40-27)35-17-15-31-18-35/h3,5-6,10-11,15,17-19,21-22,24,30H,4,7-9,12-14,16H2,1-2H3,(H,32,37)(H,34,38)/t19-,22-,24-/m0/s1
InChIKeyRLISZRBLNQUBKT-APTRMMRNSA-N
MW563.73 g/mol
LogP3.60
Rot. Bonds9

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911928) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911928
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-n2ccnc2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H37N7O3S/c1-19(30-2)25(37)32-24(21-12-7-4-8-13-21)28(39)36-16-9-14-22(36)26(38)34-27-23(20-10-5-3-6-11-20)33-29(40-27)35-17-15-31-18-35/h3,5-6,10-11,15,17-19,21-22,24,30H,4,7-9,12-14,16H2,1-2H3,(H,32,37)(H,34,38)/t19-,22-,24-/m0/s1
InChIKeyRLISZRBLNQUBKT-APTRMMRNSA-N
XLogP3.60
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911928) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-n2ccnc2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is RLISZRBLNQUBKT-APTRMMRNSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-19(30-2)25(37)32-24(21-12-7-4-8-13-21)28(39)36-16-9-14-22(36)26(38)34-27-23(20-10-5-3-6-11-20)33-29(40-27)35-17-15-31-18-35/h3,5-6,10-11,15,17-19,21-22,24,30H,4,7-9,12-14,16H2,1-2H3,(H,32,37)(H,34,38)/t19-,22-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-imidazol-1-yl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).