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

C45H71N7O9S — CID 162349944

About (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 162349944) has the molecular formula C45H71N7O9S and a molecular weight of 886.17 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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 162349944
• Molecular Formula: C45H71N7O9S
• Molecular Weight: 886.17 g/mol
• Exact Mass: 885.50
• IUPAC Name: (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid
• SMILES: CCCCCON(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)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C45H71N7O9S/c1-10-12-15-22-60-52(43(57)39(29(5)11-2)41(56)50-37-16-13-14-21-51(37)9)34(28(3)4)24-35(61-30(6)53)42-49-36(27-62-42)48-40(55)32(25-45(7,8)44(58)59)23-31-17-19-33(20-18-31)47-38(54)26-46/h17-20,27-29,32,34-35,37,39H,10-16,21-26,46H2,1-9H3,(H,47,54)(H,48,55)(H,50,56)(H,58,59)/t29-,32-,34+,35+,37+,39-/m0/s1
• InChIKey: NAOGOBZHTVXYEO-XLLVJXFQSA-N
• XLogP: 6.53
• TPSA: 222.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.17
LogP ≤ 5	6.53
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'}

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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid (CID 162349944) is (4S)-5-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbamoyl]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid is CCCCCON(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)CN)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is NAOGOBZHTVXYEO-XLLVJXFQSA-N. The full InChI is InChI=1S/C45H71N7O9S/c1-10-12-15-22-60-52(43(57)39(29(5)11-2)41(56)50-37-16-13-14-21-51(37)9)34(28(3)4)24-35(61-30(6)53)42-49-36(27-62-42)48-40(55)32(25-45(7,8)44(58)59)23-31-17-19-33(20-18-31)47-38(54)26-46/h17-20,27-29,32,34-35,37,39H,10-16,21-26,46H2,1-9H3,(H,47,54)(H,48,55)(H,50,56)(H,58,59)/t29-,32-,34+,35+,37+,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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 886.17 g/mol, XLogP of 6.53, 25 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]-pentoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[[4-[(2-aminoacetyl)amino]phenyl]methyl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162349944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).