(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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid

C50H74N8O11S — CID 160611828

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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 160611828) has the molecular formula C50H74N8O11S and a molecular weight of 995.25 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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 160611828
• Molecular Formula: C50H74N8O11S
• Molecular Weight: 995.25 g/mol
• Exact Mass: 994.52
• 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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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)CCC(=O)CNC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C50H74N8O11S/c1-10-12-15-24-68-58(48(65)44(32(5)11-2)56-46(64)39-16-13-14-23-57(39)9)40(31(3)4)26-41(69-33(6)59)47-55-38(30-70-47)45(63)54-36(27-50(7,8)49(66)67)25-34-17-19-35(20-18-34)53-42(61)22-21-37(60)29-52-43(62)28-51/h1,17-20,30-32,36,39-41,44H,11-16,21-29,51H2,2-9H3,(H,52,62)(H,53,61)(H,54,63)(H,56,64)(H,66,67)/t32-,36-,39+,40+,41+,44-/m0/s1
• InChIKey: RFOYBJFJZPIXPS-HBQUKKINSA-N
• XLogP: 4.56
• TPSA: 268.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.25
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
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,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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 160611828) 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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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)CCC(=O)CNC(=O)CN)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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is RFOYBJFJZPIXPS-HBQUKKINSA-N. The full InChI is InChI=1S/C50H74N8O11S/c1-10-12-15-24-68-58(48(65)44(32(5)11-2)56-46(64)39-16-13-14-23-57(39)9)40(31(3)4)26-41(69-33(6)59)47-55-38(30-70-47)45(63)54-36(27-50(7,8)49(66)67)25-34-17-19-35(20-18-34)53-42(61)22-21-37(60)29-52-43(62)28-51/h1,17-20,30-32,36,39-41,44H,11-16,21-29,51H2,2-9H3,(H,52,62)(H,53,61)(H,54,63)(H,56,64)(H,66,67)/t32-,36-,39+,40+,41+,44-/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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]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-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 995.25 g/mol, XLogP of 4.56, 29 rotatable bonds, 6 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]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 160611828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).