N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide

C40H73N7O7 — CID 73426980

About N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 73426980) has the molecular formula C40H73N7O7 and a molecular weight of 764.07 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 73426980
• Molecular Formula: C40H73N7O7
• Molecular Weight: 764.07 g/mol
• Exact Mass: 763.56
• IUPAC Name: N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N(CC(=O)N1CCCC1C(=O)NCC(N)=O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C40H73N7O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33(49)44-36(28(2)3)39(53)43-26-34(50)45-37(29(4)5)40(54)47(30(6)7)27-35(51)46-24-21-22-31(46)38(52)42-25-32(41)48/h28-31,36-37H,8-27H2,1-7H3,(H2,41,48)(H,42,52)(H,43,53)(H,44,49)(H,45,50)
• InChIKey: GEULKNJQWVCLQC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 200.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.07
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide (CID 73426980) is N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N(CC(=O)N1CCCC1C(=O)NCC(N)=O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is GEULKNJQWVCLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N7O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33(49)44-36(28(2)3)39(53)43-26-34(50)45-37(29(4)5)40(54)47(30(6)7)27-35(51)46-24-21-22-31(46)38(52)42-25-32(41)48/h28-31,36-37H,8-27H2,1-7H3,(H2,41,48)(H,42,52)(H,43,53)(H,44,49)(H,45,50).

What are the key properties of N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide?

N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 764.07 g/mol, XLogP of 3.69, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-1-[2-[[2-[[2-[[2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]-propan-2-ylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73426980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).