(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid

C34H41N5O7 — CID 155369764

About (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid

(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid (PubChem CID 155369764) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid
• PubChem CID: 155369764
• Molecular Formula: C34H41N5O7
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.30
• IUPAC Name: (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid
• SMILES: Cc1cc(C(=O)NC(Cc2cccc3ccccc23)C(=O)NC(CC(C)C)C(=O)NC(/C=C/C(=O)O)CC2CCCNC2=O)no1
• InChI: InChI=1S/C34H41N5O7/c1-20(2)16-27(32(43)36-25(13-14-30(40)41)18-24-11-7-15-35-31(24)42)37-33(44)28(38-34(45)29-17-21(3)46-39-29)19-23-10-6-9-22-8-4-5-12-26(22)23/h4-6,8-10,12-14,17,20,24-25,27-28H,7,11,15-16,18-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,40,41)/b14-13+
• InChIKey: DRUCIVMVFLHTPH-BUHFOSPRSA-N
• XLogP: 3.05
• TPSA: 179.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
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)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid?

The IUPAC name of (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid (CID 155369764) is (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid.

What is the SMILES notation for (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid?

The canonical SMILES for (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid is Cc1cc(C(=O)NC(Cc2cccc3ccccc23)C(=O)NC(CC(C)C)C(=O)NC(/C=C/C(=O)O)CC2CCCNC2=O)no1.

What is the InChIKey of (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid?

The InChIKey is DRUCIVMVFLHTPH-BUHFOSPRSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-20(2)16-27(32(43)36-25(13-14-30(40)41)18-24-11-7-15-35-31(24)42)37-33(44)28(38-34(45)29-17-21(3)46-39-29)19-23-10-6-9-22-8-4-5-12-26(22)23/h4-6,8-10,12-14,17,20,24-25,27-28H,7,11,15-16,18-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,40,41)/b14-13+.

What are the key properties of (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid?

(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid has a molecular weight of 631.73 g/mol, XLogP of 3.05, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid is sourced from PubChem (CID 155369764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).