(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid

C60H79N9O9S — CID 158475511

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 158475511) has the molecular formula C60H79N9O9S and a molecular weight of 1102.41 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 158475511
• Molecular Formula: C60H79N9O9S
• Molecular Weight: 1102.41 g/mol
• Exact Mass: 1101.57
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCc1cn(C)nn1)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C60H79N9O9S/c1-10-38(4)53(64-55(72)50-24-16-17-29-67(50)8)57(73)69(30-18-15-19-42-34-68(9)66-65-42)51(37(2)3)32-52(78-39(5)70)56-63-49(36-79-56)54(71)61-43(33-60(6,7)58(74)75)31-40-25-27-41(28-26-40)62-59(76)77-35-48-46-22-13-11-20-44(46)45-21-12-14-23-47(45)48/h11-14,20-23,25-28,34,36-38,43,48,50-53H,10,15-19,24,29-33,35H2,1-9H3,(H,61,71)(H,62,76)(H,64,72)(H,74,75)/t38-,43-,50+,51+,52+,53-/m0/s1
• InChIKey: HGWOTJBCPDRWGG-GEXRVHCJSA-N
• XLogP: 9.36
• TPSA: 227.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.41
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid (CID 158475511) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCc1cn(C)nn1)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is HGWOTJBCPDRWGG-GEXRVHCJSA-N. The full InChI is InChI=1S/C60H79N9O9S/c1-10-38(4)53(64-55(72)50-24-16-17-29-67(50)8)57(73)69(30-18-15-19-42-34-68(9)66-65-42)51(37(2)3)32-52(78-39(5)70)56-63-49(36-79-56)54(71)61-43(33-60(6,7)58(74)75)31-40-25-27-41(28-26-40)62-59(76)77-35-48-46-22-13-11-20-44(46)45-21-12-14-23-47(45)48/h11-14,20-23,25-28,34,36-38,43,48,50-53H,10,15-19,24,29-33,35H2,1-9H3,(H,61,71)(H,62,76)(H,64,72)(H,74,75)/t38-,43-,50+,51+,52+,53-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 1102.41 g/mol, XLogP of 9.36, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 158475511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).