ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate

C37H46N4O6S — CID 155470302

About ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate

ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (PubChem CID 155470302) has the molecular formula C37H46N4O6S and a molecular weight of 674.86 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
• PubChem CID: 155470302
• Molecular Formula: C37H46N4O6S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.31
• IUPAC Name: ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/C(C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C
• InChI: InChI=1S/C37H46N4O6S/c1-5-47-32(42)16-15-28(21-27-13-9-18-38-34(27)43)39-35(44)30(20-23(2)3)40-36(45)31(41-37(46)33-24(4)17-19-48-33)22-26-12-8-11-25-10-6-7-14-29(25)26/h6-8,10-12,14-17,19,23,27-28,30-31H,5,9,13,18,20-22H2,1-4H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/b16-15+/t27-,28?,30-,31-/m0/s1
• InChIKey: XMQQJTSOTDIJBD-GVKZCLLPSA-N
• XLogP: 4.60
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
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 ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (CID 155470302) is ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/C(C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C.

What is the InChIKey of ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?

The InChIKey is XMQQJTSOTDIJBD-GVKZCLLPSA-N. The full InChI is InChI=1S/C37H46N4O6S/c1-5-47-32(42)16-15-28(21-27-13-9-18-38-34(27)43)39-35(44)30(20-23(2)3)40-36(45)31(41-37(46)33-24(4)17-19-48-33)22-26-12-8-11-25-10-6-7-14-29(25)26/h6-8,10-12,14-17,19,23,27-28,30-31H,5,9,13,18,20-22H2,1-4H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/b16-15+/t27-,28?,30-,31-/m0/s1.

What are the key properties of ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?

ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate has a molecular weight of 674.86 g/mol, XLogP of 4.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is sourced from PubChem (CID 155470302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).