(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid

C44H72N6O8S — CID 168969039

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (PubChem CID 168969039) has the molecular formula C44H72N6O8S and a molecular weight of 845.16 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
• PubChem CID: 168969039
• Molecular Formula: C44H72N6O8S
• Molecular Weight: 845.16 g/mol
• Exact Mass: 844.51
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CC2=CC=C(N)CC2C)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H72N6O8S/c1-11-13-16-21-57-50(42(54)38(28(5)12-2)48-40(53)35-17-14-15-20-49(35)10)36(27(3)4)24-37(58-30(7)51)41-47-34(26-59-41)39(52)46-33(25-44(8,9)43(55)56)23-31-18-19-32(45)22-29(31)6/h18-19,26-29,33,35-38H,11-17,20-25,45H2,1-10H3,(H,46,52)(H,48,53)(H,55,56)/t28-,29?,33-,35+,36+,37+,38-/m0/s1
• InChIKey: UZBLLFXHULDHEY-QIXPTKCGSA-N
• XLogP: 6.93
• TPSA: 193.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.16
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (CID 168969039) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid is CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](CC2=CC=C(N)CC2C)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid?

The InChIKey is UZBLLFXHULDHEY-QIXPTKCGSA-N. The full InChI is InChI=1S/C44H72N6O8S/c1-11-13-16-21-57-50(42(54)38(28(5)12-2)48-40(53)35-17-14-15-20-49(35)10)36(27(3)4)24-37(58-30(7)51)41-47-34(26-59-41)39(52)46-33(25-44(8,9)43(55)56)23-31-18-19-32(45)22-29(31)6/h18-19,26-29,33,35-38H,11-17,20-25,45H2,1-10H3,(H,46,52)(H,48,53)(H,55,56)/t28-,29?,33-,35+,36+,37+,38-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid has a molecular weight of 845.16 g/mol, XLogP of 6.93, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).