(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid

C46H75N7O10S — CID 168968953

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 168968953) has the molecular formula C46H75N7O10S and a molecular weight of 918.21 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 168968953
• Molecular Formula: C46H75N7O10S
• Molecular Weight: 918.21 g/mol
• Exact Mass: 917.53
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC=O)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NCC(=O)NCCOCCOCCN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H75N7O10S/c1-9-11-12-13-20-53(44(58)41(50-30-54)32(5)10-2)38(31(3)4)26-39(63-33(6)55)43-52-37(29-64-43)42(57)51-36(27-46(7,8)45(59)60)25-34-14-16-35(17-15-34)49-28-40(56)48-19-22-62-24-23-61-21-18-47/h14-17,29-32,36,38-39,41,49H,9-13,18-28,47H2,1-8H3,(H,48,56)(H,50,54)(H,51,57)(H,59,60)/t32-,36-,38+,39+,41-/m0/s1
• InChIKey: FLQRWRKKWUYNQF-HGTVAIBNSA-N
• XLogP: 5.09
• TPSA: 240.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	918.21
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid (CID 168968953) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC=O)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NCC(=O)NCCOCCOCCN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is FLQRWRKKWUYNQF-HGTVAIBNSA-N. The full InChI is InChI=1S/C46H75N7O10S/c1-9-11-12-13-20-53(44(58)41(50-30-54)32(5)10-2)38(31(3)4)26-39(63-33(6)55)43-52-37(29-64-43)42(57)51-36(27-46(7,8)45(59)60)25-34-14-16-35(17-15-34)49-28-40(56)48-19-22-62-24-23-61-21-18-47/h14-17,29-32,36,38-39,41,49H,9-13,18-28,47H2,1-8H3,(H,48,56)(H,50,54)(H,51,57)(H,59,60)/t32-,36-,38+,39+,41-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 918.21 g/mol, XLogP of 5.09, 34 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-3-[[(2S,3S)-2-formamido-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]amino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168968953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).