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

C30H43N5O3S2 — CID 58911778

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

(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 58911778) has the molecular formula C30H43N5O3S2 and a molecular weight of 585.84 g/mol. Its IUPAC name is (2S)-N-(2-tert-butylsulfanyl-4-phenyl-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-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 58911778
• Molecular Formula: C30H43N5O3S2
• Molecular Weight: 585.84 g/mol
• Exact Mass: 585.28
• IUPAC Name: (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC(C)(C)C)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C30H43N5O3S2/c1-19(31-5)25(36)32-24(21-15-10-7-11-16-21)28(38)35-18-12-17-22(35)26(37)34-27-23(20-13-8-6-9-14-20)33-29(39-27)40-30(2,3)4/h6,8-9,13-14,19,21-22,24,31H,7,10-12,15-18H2,1-5H3,(H,32,36)(H,34,37)/t19-,22-,24-/m0/s1
• InChIKey: PXQADSOZKHUIKA-APTRMMRNSA-N
• XLogP: 5.30
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-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-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 58911778) is (2S)-N-(2-tert-butylsulfanyl-4-phenyl-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-tert-butylsulfanyl-4-phenyl-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-tert-butylsulfanyl-4-phenyl-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(SC(C)(C)C)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is PXQADSOZKHUIKA-APTRMMRNSA-N. The full InChI is InChI=1S/C30H43N5O3S2/c1-19(31-5)25(36)32-24(21-15-10-7-11-16-21)28(38)35-18-12-17-22(35)26(37)34-27-23(20-13-8-6-9-14-20)33-29(39-27)40-30(2,3)4/h6,8-9,13-14,19,21-22,24,31H,7,10-12,15-18H2,1-5H3,(H,32,36)(H,34,37)/t19-,22-,24-/m0/s1.

What are the key properties of (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 585.84 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).