(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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid

C43H64N6O8S — CID 162349926

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-aminophenyl)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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 162349926) has the molecular formula C43H64N6O8S and a molecular weight of 825.09 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-aminophenyl)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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 162349926
• Molecular Formula: C43H64N6O8S
• Molecular Weight: 825.09 g/mol
• Exact Mass: 824.45
• 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-aminophenyl)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(N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C43H64N6O8S/c1-10-12-15-22-56-49(41(53)37(28(5)11-2)39(52)47-36-16-13-14-21-48(36)9)33(27(3)4)24-34(57-29(6)50)40-46-35(26-58-40)45-38(51)31(25-43(7,8)42(54)55)23-30-17-19-32(44)20-18-30/h1,17-20,26-28,31,33-34,36-37H,11-16,21-25,44H2,2-9H3,(H,45,51)(H,47,52)(H,54,55)/t28-,31-,33+,34+,36+,37-/m0/s1
• InChIKey: NJBYSRNUIOGIKM-OYUIRBPTSA-N
• XLogP: 6.44
• TPSA: 193.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.09
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]amino]-4-[(4-aminophenyl)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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid (CID 162349926) 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-aminophenyl)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-aminophenyl)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-aminophenyl)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(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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is NJBYSRNUIOGIKM-OYUIRBPTSA-N. The full InChI is InChI=1S/C43H64N6O8S/c1-10-12-15-22-56-49(41(53)37(28(5)11-2)39(52)47-36-16-13-14-21-48(36)9)33(27(3)4)24-34(57-29(6)50)40-46-35(26-58-40)45-38(51)31(25-43(7,8)42(54)55)23-30-17-19-32(44)20-18-30/h1,17-20,26-28,31,33-34,36-37H,11-16,21-25,44H2,2-9H3,(H,45,51)(H,47,52)(H,54,55)/t28-,31-,33+,34+,36+,37-/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-aminophenyl)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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 825.09 g/mol, XLogP of 6.44, 22 rotatable bonds, 4 hydrogen bond donors, and 11 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-aminophenyl)methyl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162349926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).