2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C38H55N7O11 — CID 91190084

About 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 91190084) has the molecular formula C38H55N7O11 and a molecular weight of 785.90 g/mol. Its IUPAC name is 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 91190084
• Molecular Formula: C38H55N7O11
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.40
• IUPAC Name: 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(CC(C)(C)N(Cc1ccccn1)Cc1ccccn1)C(NC(=O)CCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C38H55N7O11/c1-37(2,24-38(3,4)45(22-25-12-5-8-19-39-25)23-26-13-6-9-20-40-26)32(35(54)55)44-30(47)16-11-15-29(46)41-21-10-7-14-27(33(50)51)42-36(56)43-28(34(52)53)17-18-31(48)49/h5-6,8-9,12-13,19-20,27-28,32H,7,10-11,14-18,21-24H2,1-4H3,(H,41,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,56)
• InChIKey: JZPFMOCFGJEYBH-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 277.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 91190084) is 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(C)(CC(C)(C)N(Cc1ccccn1)Cc1ccccn1)C(NC(=O)CCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JZPFMOCFGJEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O11/c1-37(2,24-38(3,4)45(22-25-12-5-8-19-39-25)23-26-13-6-9-20-40-26)32(35(54)55)44-30(47)16-11-15-29(46)41-21-10-7-14-27(33(50)51)42-36(56)43-28(34(52)53)17-18-31(48)49/h5-6,8-9,12-13,19-20,27-28,32H,7,10-11,14-18,21-24H2,1-4H3,(H,41,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,42,43,56).

What are the key properties of 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 785.90 g/mol, XLogP of 2.77, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 91190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).