(2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid

C41H62N6O7S — CID 145286583

About (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid

(2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid (PubChem CID 145286583) has the molecular formula C41H62N6O7S and a molecular weight of 783.05 g/mol. Its IUPAC name is (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid
• PubChem CID: 145286583
• Molecular Formula: C41H62N6O7S
• Molecular Weight: 783.05 g/mol
• Exact Mass: 782.44
• IUPAC Name: (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid
• SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2(C[C@H](C)C(=O)O)CC2c2ccc(N)cc2)cs1)C(C)C
• InChI: InChI=1S/C41H62N6O7S/c1-9-18-47(39(51)35(25(5)10-2)44-37(50)32-13-11-12-19-46(32)8)33(24(3)4)20-34(54-27(7)48)38-43-31(23-55-38)36(49)45-41(21-26(6)40(52)53)22-30(41)28-14-16-29(42)17-15-28/h14-17,23-26,30,32-35H,9-13,18-22,42H2,1-8H3,(H,44,50)(H,45,49)(H,52,53)/t25-,26-,30?,32+,33+,34+,35-,41?/m0/s1
• InChIKey: AIEDIIXJOOCNGJ-VCSAQXPRSA-N
• XLogP: 5.76
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.05
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid (CID 145286583) is (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid is CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC2(C[C@H](C)C(=O)O)CC2c2ccc(N)cc2)cs1)C(C)C.

What is the InChIKey of (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid?

The InChIKey is AIEDIIXJOOCNGJ-VCSAQXPRSA-N. The full InChI is InChI=1S/C41H62N6O7S/c1-9-18-47(39(51)35(25(5)10-2)44-37(50)32-13-11-12-19-46(32)8)33(24(3)4)20-34(54-27(7)48)38-43-31(23-55-38)36(49)45-41(21-26(6)40(52)53)22-30(41)28-14-16-29(42)17-15-28/h14-17,23-26,30,32-35H,9-13,18-22,42H2,1-8H3,(H,44,50)(H,45,49)(H,52,53)/t25-,26-,30?,32+,33+,34+,35-,41?/m0/s1.

What are the key properties of (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid?

(2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid has a molecular weight of 783.05 g/mol, XLogP of 5.76, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(4-aminophenyl)cyclopropyl]-2-methylpropanoic acid is sourced from PubChem (CID 145286583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).