N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide

C35H65N5O5 — CID 145496724

About N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide

N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 145496724) has the molecular formula C35H65N5O5 and a molecular weight of 635.94 g/mol. Its IUPAC name is N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145496724
• Molecular Formula: C35H65N5O5
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.50
• IUPAC Name: N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=C([C@H](CC)NC(=O)C(C)NC)N1CCCC1C(=O)N[C@H](COCCCCCCOCC(NC=O)C1CCCCC1)C(C)CC
• InChI: InChI=1S/C35H65N5O5/c1-7-26(3)31(23-44-21-14-9-10-15-22-45-24-32(37-25-41)29-17-12-11-13-18-29)39-35(43)33-19-16-20-40(33)28(5)30(8-2)38-34(42)27(4)36-6/h25-27,29-33,36H,5,7-24H2,1-4,6H3,(H,37,41)(H,38,42)(H,39,43)/t26?,27?,30-,31+,32?,33?/m0/s1
• InChIKey: WVNUNXQRKZTWSW-LCIAFAEGSA-N
• XLogP: 4.29
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide (CID 145496724) is N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide is C=C([C@H](CC)NC(=O)C(C)NC)N1CCCC1C(=O)N[C@H](COCCCCCCOCC(NC=O)C1CCCCC1)C(C)CC.

What is the InChIKey of N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is WVNUNXQRKZTWSW-LCIAFAEGSA-N. The full InChI is InChI=1S/C35H65N5O5/c1-7-26(3)31(23-44-21-14-9-10-15-22-45-24-32(37-25-41)29-17-12-11-13-18-29)39-35(43)33-19-16-20-40(33)28(5)30(8-2)38-34(42)27(4)36-6/h25-27,29-33,36H,5,7-24H2,1-4,6H3,(H,37,41)(H,38,42)(H,39,43)/t26?,27?,30-,31+,32?,33?/m0/s1.

What are the key properties of N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide?

N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 635.94 g/mol, XLogP of 4.29, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[6-(2-cyclohexyl-2-formamidoethoxy)hexoxy]-3-methylpentan-2-yl]-1-[(3S)-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).