(4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide

C60H82N16O10S — CID 175954852

About (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 175954852) has the molecular formula C60H82N16O10S and a molecular weight of 1219.48 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 175954852
• Molecular Formula: C60H82N16O10S
• Molecular Weight: 1219.48 g/mol
• Exact Mass: 1218.61
• IUPAC Name: (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(C)(C)C)C(=O)N1CSC[C@H]1C(N)=O
• InChI: InChI=1S/C60H82N16O10S/c1-34(2)21-46(59(86)76-33-87-30-48(76)51(61)78)73-57(84)47(25-39-28-63-32-68-39)75(7)49(77)29-66-58(85)50(60(4,5)6)74-52(79)35(3)69-54(81)44(23-37-26-65-41-18-12-11-17-40(37)41)71-56(83)45(24-38-27-62-31-67-38)72-55(82)43(22-36-15-9-8-10-16-36)70-53(80)42-19-13-14-20-64-42/h8-12,15-18,26-28,31-32,34-35,42-48,50,64-65H,13-14,19-25,29-30,33H2,1-7H3,(H2,61,78)(H,62,67)(H,63,68)(H,66,85)(H,69,81)(H,70,80)(H,71,83)(H,72,82)(H,73,84)(H,74,79)/t35-,42-,43+,44-,45-,46-,47-,48-,50+/m0/s1
• InChIKey: XAIDDZWFWGJTOQ-CEMCXAPPSA-N
• XLogP: 0.38
• TPSA: 372.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.48
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide (CID 175954852) is (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(C)(C)C)C(=O)N1CSC[C@H]1C(N)=O.

What is the InChIKey of (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is XAIDDZWFWGJTOQ-CEMCXAPPSA-N. The full InChI is InChI=1S/C60H82N16O10S/c1-34(2)21-46(59(86)76-33-87-30-48(76)51(61)78)73-57(84)47(25-39-28-63-32-68-39)75(7)49(77)29-66-58(85)50(60(4,5)6)74-52(79)35(3)69-54(81)44(23-37-26-65-41-18-12-11-17-40(37)41)71-56(83)45(24-38-27-62-31-67-38)72-55(82)43(22-36-15-9-8-10-16-36)70-53(80)42-19-13-14-20-64-42/h8-12,15-18,26-28,31-32,34-35,42-48,50,64-65H,13-14,19-25,29-30,33H2,1-7H3,(H2,61,78)(H,62,67)(H,63,68)(H,66,85)(H,69,81)(H,70,80)(H,71,83)(H,72,82)(H,73,84)(H,74,79)/t35-,42-,43+,44-,45-,46-,47-,48-,50+/m0/s1.

What are the key properties of (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 1219.48 g/mol, XLogP of 0.38, 28 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 175954852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).