(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C61H82N10O8S2 — CID 58208741

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208741) has the molecular formula C61H82N10O8S2 and a molecular weight of 1147.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-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-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58208741
• Molecular Formula: C61H82N10O8S2
• Molecular Weight: 1147.52 g/mol
• Exact Mass: 1146.58
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C61H82N10O8S2/c1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6/h7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77)/t37-,38-,43-,44-,49-,50-/m0/s1
• InChIKey: MHHNPXMWVNWOEC-PXDZODNVSA-N
• XLogP: 8.79
• TPSA: 241.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.52
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-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-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208741) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-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-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-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-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-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(C(=O)CCC(C)(C)CCC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is MHHNPXMWVNWOEC-PXDZODNVSA-N. The full InChI is InChI=1S/C61H82N10O8S2/c1-37(62-5)51(74)64-49(41-25-15-9-16-26-41)59(78)70-35-19-29-43(70)53(76)68-57-47(39-21-11-7-12-22-39)66-55(80-57)45(72)31-33-61(3,4)34-32-46(73)56-67-48(40-23-13-8-14-24-40)58(81-56)69-54(77)44-30-20-36-71(44)60(79)50(42-27-17-10-18-28-42)65-52(75)38(2)63-6/h7-8,11-14,21-24,37-38,41-44,49-50,62-63H,9-10,15-20,25-36H2,1-6H3,(H,64,74)(H,65,75)(H,68,76)(H,69,77)/t37-,38-,43-,44-,49-,50-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1147.52 g/mol, XLogP of 8.79, 24 rotatable bonds, 6 hydrogen bond donors, and 14 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-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).