(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid

C48H71N7O11S — CID 162529975

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 162529975) has the molecular formula C48H71N7O11S and a molecular weight of 954.20 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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 162529975
• Molecular Formula: C48H71N7O11S
• Molecular Weight: 954.20 g/mol
• Exact Mass: 953.49
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
• SMILES: C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](N)CCC(=O)O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C48H71N7O11S/c1-10-12-15-24-65-55(46(62)41(30(5)11-2)53-44(61)37-16-13-14-23-54(37)9)38(29(3)4)26-39(66-31(6)56)45-52-36(28-67-45)43(60)51-34(27-48(7,8)47(63)64)25-32-17-19-33(20-18-32)50-42(59)35(49)21-22-40(57)58/h1,17-20,28-30,34-35,37-39,41H,11-16,21-27,49H2,2-9H3,(H,50,59)(H,51,60)(H,53,61)(H,57,58)(H,63,64)/t30-,34-,35+,37+,38+,39+,41-/m0/s1
• InChIKey: VKJSARFIZPJWET-KUDUITNISA-N
• XLogP: 5.32
• TPSA: 259.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.20
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 162529975) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)[C@H](N)CCC(=O)O)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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is VKJSARFIZPJWET-KUDUITNISA-N. The full InChI is InChI=1S/C48H71N7O11S/c1-10-12-15-24-65-55(46(62)41(30(5)11-2)53-44(61)37-16-13-14-23-54(37)9)38(29(3)4)26-39(66-31(6)56)45-52-36(28-67-45)43(60)51-34(27-48(7,8)47(63)64)25-32-17-19-33(20-18-32)50-42(59)35(49)21-22-40(57)58/h1,17-20,28-30,34-35,37-39,41H,11-16,21-27,49H2,2-9H3,(H,50,59)(H,51,60)(H,53,61)(H,57,58)(H,63,64)/t30-,34-,35+,37+,38+,39+,41-/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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 954.20 g/mol, XLogP of 5.32, 27 rotatable bonds, 6 hydrogen bond donors, and 13 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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2R)-2-amino-4-carboxybutanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 162529975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).