(E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid

C36H53N5O5S — CID 70918785

About (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid

(E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid (PubChem CID 70918785) has the molecular formula C36H53N5O5S and a molecular weight of 667.92 g/mol. Its IUPAC name is (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
• PubChem CID: 70918785
• Molecular Formula: C36H53N5O5S
• Molecular Weight: 667.92 g/mol
• Exact Mass: 667.38
• IUPAC Name: (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C1CCCCN1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](/C=C(\C)C(=O)O)Cc2ccccc2)cs1)C(C)C
• InChI: InChI=1S/C36H53N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,20,22-24,27,29-30,32H,8,12-13,16-19,21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/b25-20+/t24-,27+,29+,30?,32-/m0/s1
• InChIKey: BUZSYGPLGPBMLM-FSHKKCIKSA-N
• XLogP: 4.95
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.92
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid?

The IUPAC name of (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid (CID 70918785) is (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid.

What is the SMILES notation for (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid?

The canonical SMILES for (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid is CC[C@H](C)[C@H](NC(=O)C1CCCCN1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](/C=C(\C)C(=O)O)Cc2ccccc2)cs1)C(C)C.

What is the InChIKey of (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid?

The InChIKey is BUZSYGPLGPBMLM-FSHKKCIKSA-N. The full InChI is InChI=1S/C36H53N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,20,22-24,27,29-30,32H,8,12-13,16-19,21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/b25-20+/t24-,27+,29+,30?,32-/m0/s1.

What are the key properties of (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid?

(E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid has a molecular weight of 667.92 g/mol, XLogP of 4.95, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid is sourced from PubChem (CID 70918785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).