(4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid

C45H65N5O8S — CID 165017068

About (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid

(4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid (PubChem CID 165017068) has the molecular formula C45H65N5O8S and a molecular weight of 836.11 g/mol. Its IUPAC name is (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid
• PubChem CID: 165017068
• Molecular Formula: C45H65N5O8S
• Molecular Weight: 836.11 g/mol
• Exact Mass: 835.46
• IUPAC Name: (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid
• SMILES: C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCC=CN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(CC(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C45H65N5O8S/c1-11-13-16-23-57-50(43(54)40(31(6)12-2)48-41(53)36-17-14-15-22-49(36)10)37(29(3)4)26-38(58-32(7)51)42-47-35(28-59-42)25-39(52)46-34(27-45(8,9)44(55)56)24-33-20-18-30(5)19-21-33/h1,15,18-22,28-29,31,34,36-38,40H,12-14,16-17,23-27H2,2-10H3,(H,46,52)(H,48,53)(H,55,56)/t31-,34-,36+,37+,38+,40-/m0/s1
• InChIKey: KOYVHOJRUCIVFH-DALYYROMSA-N
• XLogP: 6.55
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.11
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid?

The IUPAC name of (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid (CID 165017068) is (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid?

The canonical SMILES for (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid is C#CCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCC=CN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(CC(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid?

The InChIKey is KOYVHOJRUCIVFH-DALYYROMSA-N. The full InChI is InChI=1S/C45H65N5O8S/c1-11-13-16-23-57-50(43(54)40(31(6)12-2)48-41(53)36-17-14-15-22-49(36)10)37(29(3)4)26-38(58-32(7)51)42-47-35(28-59-42)25-39(52)46-34(27-45(8,9)44(55)56)24-33-20-18-30(5)19-21-33/h1,15,18-22,28-29,31,34,36-38,40H,12-14,16-17,23-27H2,2-10H3,(H,46,52)(H,48,53)(H,55,56)/t31-,34-,36+,37+,38+,40-/m0/s1.

What are the key properties of (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid?

(4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid has a molecular weight of 836.11 g/mol, XLogP of 6.55, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-3,4-dihydro-2H-pyridine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 165017068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).