(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid

C46H77FN8O7S — CID 162529949

About (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (PubChem CID 162529949) has the molecular formula C46H77FN8O7S and a molecular weight of 905.24 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
• PubChem CID: 162529949
• Molecular Formula: C46H77FN8O7S
• Molecular Weight: 905.24 g/mol
• Exact Mass: 904.56
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCN)c1nc(C(=O)N[C@@H](CC2=CC=C(N)C(F)C2C)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H77FN8O7S/c1-10-12-13-15-23-55(43(58)39(29(5)11-2)53-41(57)35-17-14-16-22-54(35)9)36(28(3)4)25-37(62-45(61)50-21-20-48)42-52-34(27-63-42)40(56)51-32(26-46(7,8)44(59)60)24-31-18-19-33(49)38(47)30(31)6/h18-19,27-30,32,35-39H,10-17,20-26,48-49H2,1-9H3,(H,50,61)(H,51,56)(H,53,57)(H,59,60)/t29-,30?,32-,35+,36+,37+,38?,39-/m0/s1
• InChIKey: FKGCVMHMJFLAMO-UTKJPHAJSA-N
• XLogP: 6.45
• TPSA: 222.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.24
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid (CID 162529949) is (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid.

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

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCN)c1nc(C(=O)N[C@@H](CC2=CC=C(N)C(F)C2C)CC(C)(C)C(=O)O)cs1)C(C)C.

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

The InChIKey is FKGCVMHMJFLAMO-UTKJPHAJSA-N. The full InChI is InChI=1S/C46H77FN8O7S/c1-10-12-13-15-23-55(43(58)39(29(5)11-2)53-41(57)35-17-14-16-22-54(35)9)36(28(3)4)25-37(62-45(61)50-21-20-48)42-52-34(27-63-42)40(56)51-32(26-46(7,8)44(59)60)24-31-18-19-33(49)38(47)30(31)6/h18-19,27-30,32,35-39H,10-17,20-26,48-49H2,1-9H3,(H,50,61)(H,51,56)(H,53,57)(H,59,60)/t29-,30?,32-,35+,36+,37+,38?,39-/m0/s1.

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

(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid has a molecular weight of 905.24 g/mol, XLogP of 6.45, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 162529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).