1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

C38H58N4O5 — CID 142813995

About 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate

1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 142813995) has the molecular formula C38H58N4O5 and a molecular weight of 650.91 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 142813995
• Molecular Formula: C38H58N4O5
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.44
• IUPAC Name: 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OC1CCCc2ccccc21
• InChI: InChI=1S/C38H58N4O5/c1-24(2)32(40(8)37(45)34(25(3)4)39-35(43)30-18-11-12-21-41(30)26(5)6)23-27(7)36(44)42-22-14-19-31(42)38(46)47-33-20-13-16-28-15-9-10-17-29(28)33/h9-10,15,17,23-26,30-34H,11-14,16,18-22H2,1-8H3,(H,39,43)/b27-23+/t30?,31?,32-,33?,34?/m1/s1
• InChIKey: HBXPRPNSUYAYPC-UGZZFOPFSA-N
• XLogP: 5.43
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 142813995) is 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1C(=O)OC1CCCc2ccccc21.

What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is HBXPRPNSUYAYPC-UGZZFOPFSA-N. The full InChI is InChI=1S/C38H58N4O5/c1-24(2)32(40(8)37(45)34(25(3)4)39-35(43)30-18-11-12-21-41(30)26(5)6)23-27(7)36(44)42-22-14-19-31(42)38(46)47-33-20-13-16-28-15-9-10-17-29(28)33/h9-10,15,17,23-26,30-34H,11-14,16,18-22H2,1-8H3,(H,39,43)/b27-23+/t30?,31?,32-,33?,34?/m1/s1.

What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 650.91 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydronaphthalen-1-yl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142813995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).