N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide

C23H37N7O6 — CID 158044511

About N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide

N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide (PubChem CID 158044511) has the molecular formula C23H37N7O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide.

Molecular Properties

• Compound Name: N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide
• PubChem CID: 158044511
• Molecular Formula: C23H37N7O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.28
• IUPAC Name: N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide
• SMILES: CC(CCC(=O)NCCCCNC(=O)C(Cc1ccc(NC(N)=O)cc1)NC(=O)C(N)CO)C(N)=O
• InChI: InChI=1S/C23H37N7O6/c1-14(20(25)33)4-9-19(32)27-10-2-3-11-28-22(35)18(30-21(34)17(24)13-31)12-15-5-7-16(8-6-15)29-23(26)36/h5-8,14,17-18,31H,2-4,9-13,24H2,1H3,(H2,25,33)(H,27,32)(H,28,35)(H,30,34)(H3,26,29,36)
• InChIKey: CJABVVUMJXXZAP-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 231.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
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'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide?

The IUPAC name of N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide (CID 158044511) is N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide.

What is the SMILES notation for N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide?

The canonical SMILES for N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide is CC(CCC(=O)NCCCCNC(=O)C(Cc1ccc(NC(N)=O)cc1)NC(=O)C(N)CO)C(N)=O.

What is the InChIKey of N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide?

The InChIKey is CJABVVUMJXXZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O6/c1-14(20(25)33)4-9-19(32)27-10-2-3-11-28-22(35)18(30-21(34)17(24)13-31)12-15-5-7-16(8-6-15)29-23(26)36/h5-8,14,17-18,31H,2-4,9-13,24H2,1H3,(H2,25,33)(H,27,32)(H,28,35)(H,30,34)(H3,26,29,36).

What are the key properties of N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide?

N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide has a molecular weight of 507.59 g/mol, XLogP of -1.56, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide is sourced from PubChem (CID 158044511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).