(4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid

C49H73N9O11S — CID 163583852

About (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 163583852) has the molecular formula C49H73N9O11S and a molecular weight of 996.24 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 163583852
• Molecular Formula: C49H73N9O11S
• Molecular Weight: 996.24 g/mol
• Exact Mass: 995.52
• IUPAC Name: (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid
• SMILES: C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)CNC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C49H73N9O11S/c1-10-12-15-22-68-58(47(65)43(31(5)11-2)56-45(64)37-16-13-14-21-57(37)9)38(30(3)4)24-39(69-32(6)59)46-55-36(29-70-46)44(63)54-35(25-49(7,8)48(66)67)23-33-17-19-34(20-18-33)53-42(62)28-52-41(61)27-51-40(60)26-50/h1,17-20,29-31,35,37-39,43H,11-16,21-28,50H2,2-9H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,56,64)(H,66,67)/t31-,35-,37+,38?,39+,43-/m0/s1
• InChIKey: GJVHISJSDCZYID-YAWVIWDLSA-N
• XLogP: 3.32
• TPSA: 280.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.24
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 163583852) is (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid is C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)CNC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is GJVHISJSDCZYID-YAWVIWDLSA-N. The full InChI is InChI=1S/C49H73N9O11S/c1-10-12-15-22-68-58(47(65)43(31(5)11-2)56-45(64)37-16-13-14-21-57(37)9)38(30(3)4)24-39(69-32(6)59)46-55-36(29-70-46)44(63)54-35(25-49(7,8)48(66)67)23-33-17-19-34(20-18-33)53-42(62)28-52-41(61)27-51-40(60)26-50/h1,17-20,29-31,35,37-39,43H,11-16,21-28,50H2,2-9H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,56,64)(H,66,67)/t31-,35-,37+,38?,39+,43-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 996.24 g/mol, XLogP of 3.32, 28 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R)-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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 163583852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).