2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid

C27H29N5O11 — CID 54418869

About 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid

2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid (PubChem CID 54418869) has the molecular formula C27H29N5O11 and a molecular weight of 599.55 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
• PubChem CID: 54418869
• Molecular Formula: C27H29N5O11
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
• SMILES: COC(=O)CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)O)c3ccccc3N(CC(=O)O)C2=O)c1
• InChI: InChI=1S/C27H29N5O11/c1-42-22(37)10-5-11-28-27(41)43-15-16-6-4-7-17(12-16)29-26(40)30-23-24(38)31(13-20(33)34)18-8-2-3-9-19(18)32(25(23)39)14-21(35)36/h2-4,6-9,12,23H,5,10-11,13-15H2,1H3,(H,28,41)(H,33,34)(H,35,36)(H2,29,30,40)
• InChIKey: VZJUJQJGBNTPCC-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 220.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid?

The IUPAC name of 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid (CID 54418869) is 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid?

The canonical SMILES for 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid is COC(=O)CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)O)c3ccccc3N(CC(=O)O)C2=O)c1.

What is the InChIKey of 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid?

The InChIKey is VZJUJQJGBNTPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O11/c1-42-22(37)10-5-11-28-27(41)43-15-16-6-4-7-17(12-16)29-26(40)30-23-24(38)31(13-20(33)34)18-8-2-3-9-19(18)32(25(23)39)14-21(35)36/h2-4,6-9,12,23H,5,10-11,13-15H2,1H3,(H,28,41)(H,33,34)(H,35,36)(H2,29,30,40).

What are the key properties of 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid?

2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid has a molecular weight of 599.55 g/mol, XLogP of 0.91, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 54418869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).