[3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate

C51H65N7O9 — CID 54412418

About [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate

[3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate (PubChem CID 54412418) has the molecular formula C51H65N7O9 and a molecular weight of 920.12 g/mol. Its IUPAC name is [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate.

Molecular Properties

• Compound Name: [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
• PubChem CID: 54412418
• Molecular Formula: C51H65N7O9
• Molecular Weight: 920.12 g/mol
• Exact Mass: 919.48
• IUPAC Name: [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
• SMILES: O=C(CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3CCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1)NCCCOc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C51H65N7O9/c59-44(38-16-2-3-17-38)33-57-42-22-6-7-23-43(42)58(34-45(60)39-18-4-5-19-39)49(63)47(48(57)62)55-50(64)54-40-20-10-15-37(30-40)35-67-51(65)53-25-12-24-46(61)52-26-13-29-66-41-21-11-14-36(31-41)32-56-27-8-1-9-28-56/h6-7,10-11,14-15,20-23,30-31,38-39,47H,1-5,8-9,12-13,16-19,24-29,32-35H2,(H,52,61)(H,53,65)(H2,54,55,64)
• InChIKey: VVBATYFWGBUMOC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 195.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.12
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?

The IUPAC name of [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate (CID 54412418) is [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate.

What is the SMILES notation for [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?

The canonical SMILES for [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate is O=C(CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)C3CCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1)NCCCOc1cccc(CN2CCCCC2)c1.

What is the InChIKey of [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?

The InChIKey is VVBATYFWGBUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N7O9/c59-44(38-16-2-3-17-38)33-57-42-22-6-7-23-43(42)58(34-45(60)39-18-4-5-19-39)49(63)47(48(57)62)55-50(64)54-40-20-10-15-37(30-40)35-67-51(65)53-25-12-24-46(61)52-26-13-29-66-41-21-11-14-36(31-41)32-56-27-8-1-9-28-56/h6-7,10-11,14-15,20-23,30-31,38-39,47H,1-5,8-9,12-13,16-19,24-29,32-35H2,(H,52,61)(H,53,65)(H2,54,55,64).

What are the key properties of [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?

[3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate has a molecular weight of 920.12 g/mol, XLogP of 6.65, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,5-bis(2-cyclopentyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate is sourced from PubChem (CID 54412418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).