2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid

C31H41IN4O12 — CID 139381090

About 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid

2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid (PubChem CID 139381090) has the molecular formula C31H41IN4O12 and a molecular weight of 788.59 g/mol. Its IUPAC name is 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid
• PubChem CID: 139381090
• Molecular Formula: C31H41IN4O12
• Molecular Weight: 788.59 g/mol
• Exact Mass: 788.18
• IUPAC Name: 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid
• SMILES: O=C(O)CC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)COCC(CO)(CO)CI)C(=O)O)C(=O)O
• InChI: InChI=1S/C31H41IN4O12/c32-15-31(16-37,17-38)18-48-14-25(39)34-23(12-19-8-9-20-5-1-2-6-21(20)11-19)27(42)33-10-4-3-7-22(28(43)44)35-30(47)36-24(29(45)46)13-26(40)41/h1-2,5-6,8-9,11,22-24,37-38H,3-4,7,10,12-18H2,(H,33,42)(H,34,39)(H,40,41)(H,43,44)(H,45,46)(H2,35,36,47)
• InChIKey: CYFVKTULMRBZEU-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 260.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.59
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid?

The IUPAC name of 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid (CID 139381090) is 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid.

What is the SMILES notation for 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid?

The canonical SMILES for 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid is O=C(O)CC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)COCC(CO)(CO)CI)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid?

The InChIKey is CYFVKTULMRBZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41IN4O12/c32-15-31(16-37,17-38)18-48-14-25(39)34-23(12-19-8-9-20-5-1-2-6-21(20)11-19)27(42)33-10-4-3-7-22(28(43)44)35-30(47)36-24(29(45)46)13-26(40)41/h1-2,5-6,8-9,11,22-24,37-38H,3-4,7,10,12-18H2,(H,33,42)(H,34,39)(H,40,41)(H,43,44)(H,45,46)(H2,35,36,47).

What are the key properties of 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid?

2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid has a molecular weight of 788.59 g/mol, XLogP of 0.26, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[2-[[2-[2,2-bis(hydroxymethyl)-3-iodopropoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 139381090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).