4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid

C52H86FN9O11S — CID 174204829

About 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid

4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid (PubChem CID 174204829) has the molecular formula C52H86FN9O11S and a molecular weight of 1064.38 g/mol. Its IUPAC name is 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 174204829
• Molecular Formula: C52H86FN9O11S
• Molecular Weight: 1064.38 g/mol
• Exact Mass: 1063.62
• IUPAC Name: 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CC(OC(=O)NCCOCCOCCOCNC(=O)CN)c1nc(C(=O)NC(Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C52H86FN9O11S/c1-9-11-12-14-21-62(49(66)45(35(5)10-2)60-47(65)41-16-13-15-20-61(41)8)42(34(3)4)29-43(73-51(69)56-19-22-70-23-24-71-25-26-72-33-57-44(63)31-54)48-59-40(32-74-48)46(64)58-37(30-52(6,7)50(67)68)27-36-17-18-39(55)38(53)28-36/h17-18,28,32,34-35,37,41-43,45H,9-16,19-27,29-31,33,54-55H2,1-8H3,(H,56,69)(H,57,63)(H,58,64)(H,60,65)(H,67,68)/t35?,37?,41-,42?,43?,45?/m1/s1
• InChIKey: NYBZIJAYMYPXCK-HJWXMESCSA-N
• XLogP: 5.39
• TPSA: 279.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1064.38
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid (CID 174204829) is 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CC(OC(=O)NCCOCCOCCOCNC(=O)CN)c1nc(C(=O)NC(Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid?

The InChIKey is NYBZIJAYMYPXCK-HJWXMESCSA-N. The full InChI is InChI=1S/C52H86FN9O11S/c1-9-11-12-14-21-62(49(66)45(35(5)10-2)60-47(65)41-16-13-15-20-61(41)8)42(34(3)4)29-43(73-51(69)56-19-22-70-23-24-71-25-26-72-33-57-44(63)31-54)48-59-40(32-74-48)46(64)58-37(30-52(6,7)50(67)68)27-36-17-18-39(55)38(53)28-36/h17-18,28,32,34-35,37,41-43,45H,9-16,19-27,29-31,33,54-55H2,1-8H3,(H,56,69)(H,57,63)(H,58,64)(H,60,65)(H,67,68)/t35?,37?,41-,42?,43?,45?/m1/s1.

What are the key properties of 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid?

4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid has a molecular weight of 1064.38 g/mol, XLogP of 5.39, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-[2-[2-[2-[[(2-aminoacetyl)amino]methoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 174204829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).