acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane

C38H58N6O8 — CID 176713402

About acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane

acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane (PubChem CID 176713402) has the molecular formula C38H58N6O8 and a molecular weight of 726.92 g/mol. Its IUPAC name is acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane.

Molecular Properties

• Compound Name: acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
• PubChem CID: 176713402
• Molecular Formula: C38H58N6O8
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.43
• IUPAC Name: acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
• SMILES: CC.CC=O.CCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NCC(=O)N(C(C)C)[C@@H](CC(=O)O)C(=O)NCC(=O)N2CCCC2)cc1
• InChI: InChI=1S/C31H40N6O7.C3H8.C2H4O.C2H6/c1-20(2)37(25(17-29(41)42)30(43)33-18-27(39)36-14-6-7-15-36)28(40)19-32-26(38)16-22-10-12-23(13-11-22)34-31(44)35-24-9-5-4-8-21(24)3;1-3-2;1-2-3;1-2/h4-5,8-13,20,25H,6-7,14-19H2,1-3H3,(H,32,38)(H,33,43)(H,41,42)(H2,34,35,44);3H2,1-2H3;2H,1H3;1-2H3/t25-;;;/m0.../s1
• InChIKey: KXBYZMAGADCZEU-VWIQTUQXSA-N
• XLogP: 4.76
• TPSA: 194.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane?

The IUPAC name of acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane (CID 176713402) is acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane.

What is the SMILES notation for acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane?

The canonical SMILES for acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane is CC.CC=O.CCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NCC(=O)N(C(C)C)[C@@H](CC(=O)O)C(=O)NCC(=O)N2CCCC2)cc1.

What is the InChIKey of acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane?

The InChIKey is KXBYZMAGADCZEU-VWIQTUQXSA-N. The full InChI is InChI=1S/C31H40N6O7.C3H8.C2H4O.C2H6/c1-20(2)37(25(17-29(41)42)30(43)33-18-27(39)36-14-6-7-15-36)28(40)19-32-26(38)16-22-10-12-23(13-11-22)34-31(44)35-24-9-5-4-8-21(24)3;1-3-2;1-2-3;1-2/h4-5,8-13,20,25H,6-7,14-19H2,1-3H3,(H,32,38)(H,33,43)(H,41,42)(H2,34,35,44);3H2,1-2H3;2H,1H3;1-2H3/t25-;;;/m0.../s1.

What are the key properties of acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane?

acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane has a molecular weight of 726.92 g/mol, XLogP of 4.76, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane is sourced from PubChem (CID 176713402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).