(4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid

C46H69N7O9S — CID 162349951

About (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid

(4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 162349951) has the molecular formula C46H69N7O9S and a molecular weight of 896.16 g/mol. Its IUPAC name is (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 162349951
• Molecular Formula: C46H69N7O9S
• Molecular Weight: 896.16 g/mol
• Exact Mass: 895.49
• IUPAC Name: (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid
• SMILES: C#CCCCON(C(=O)[C@H](C(=O)N[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(NC(=O)[C@@H](Cc2ccc(NC(=O)[C@H](C)N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H69N7O9S/c1-11-13-16-23-61-53(44(58)39(29(5)12-2)42(57)51-38-17-14-15-22-52(38)10)35(28(3)4)25-36(62-31(7)54)43-50-37(27-63-43)49-41(56)33(26-46(8,9)45(59)60)24-32-18-20-34(21-19-32)48-40(55)30(6)47/h1,18-21,27-30,33,35-36,38-39H,12-17,22-26,47H2,2-10H3,(H,48,55)(H,49,56)(H,51,57)(H,59,60)/t29-,30-,33-,35+,36+,38+,39-/m0/s1
• InChIKey: ZDAAJAIIZUXICW-LVYFSQOCSA-N
• XLogP: 6.14
• TPSA: 222.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.16
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid (CID 162349951) is (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid is C#CCCCON(C(=O)[C@H](C(=O)N[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(NC(=O)[C@@H](Cc2ccc(NC(=O)[C@H](C)N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is ZDAAJAIIZUXICW-LVYFSQOCSA-N. The full InChI is InChI=1S/C46H69N7O9S/c1-11-13-16-23-61-53(44(58)39(29(5)12-2)42(57)51-38-17-14-15-22-52(38)10)35(28(3)4)25-36(62-31(7)54)43-50-37(27-63-43)49-41(56)33(26-46(8,9)45(59)60)24-32-18-20-34(21-19-32)48-40(55)30(6)47/h1,18-21,27-30,33,35-36,38-39H,12-17,22-26,47H2,2-10H3,(H,48,55)(H,49,56)(H,51,57)(H,59,60)/t29-,30-,33-,35+,36+,38+,39-/m0/s1.

What are the key properties of (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid?

(4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 896.16 g/mol, XLogP of 6.14, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162349951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).