[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate

C44H49N7O8 — CID 10819147

IUPAC[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(NC(=O)OCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1
InChIInChI=1S/C44H49N7O8/c1-30(52)58-29-39(53)45-21-10-24-57-36-16-9-11-31(26-36)27-51-22-19-34(20-23-51)47-44(56)59-28-32-12-8-15-35(25-32)46-43(55)49-41-42(54)50(2)38-18-7-6-17-37(38)40(48-41)33-13-4-3-5-14-33/h3-9,11-18,25-26,34,41H,10,19-24,27-29H2,1-2H3,(H,45,53)(H,47,56)(H2,46,49,55)/t41-/m0/s1
InChIKeyOXFPALFCMDYZGW-RWYGWLOXSA-N
MW803.92 g/mol
LogP4.99
Rot. Bonds15

About [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate

[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate (PubChem CID 10819147) has the molecular formula C44H49N7O8 and a molecular weight of 803.92 g/mol. Its IUPAC name is [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
PubChem CID10819147
Molecular FormulaC44H49N7O8
Molecular Weight803.92 g/mol
Exact Mass803.36
IUPAC Name[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(NC(=O)OCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1
InChIInChI=1S/C44H49N7O8/c1-30(52)58-29-39(53)45-21-10-24-57-36-16-9-11-31(26-36)27-51-22-19-34(20-23-51)47-44(56)59-28-32-12-8-15-35(25-32)46-43(55)49-41-42(54)50(2)38-18-7-6-17-37(38)40(48-41)33-13-4-3-5-14-33/h3-9,11-18,25-26,34,41H,10,19-24,27-29H2,1-2H3,(H,45,53)(H,47,56)(H2,46,49,55)/t41-/m0/s1
InChIKeyOXFPALFCMDYZGW-RWYGWLOXSA-N
XLogP4.99
TPSA180.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.92
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate (CID 10819147) is [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCCCOc1cccc(CN2CCC(NC(=O)OCc3cccc(NC(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(C)C4=O)c3)CC2)c1.
What is the InChIKey of [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
The InChIKey is OXFPALFCMDYZGW-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H49N7O8/c1-30(52)58-29-39(53)45-21-10-24-57-36-16-9-11-31(26-36)27-51-22-19-34(20-23-51)47-44(56)59-28-32-12-8-15-35(25-32)46-43(55)49-41-42(54)50(2)38-18-7-6-17-37(38)40(48-41)33-13-4-3-5-14-33/h3-9,11-18,25-26,34,41H,10,19-24,27-29H2,1-2H3,(H,45,53)(H,47,56)(H2,46,49,55)/t41-/m0/s1.
What are the key properties of [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate?
[2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate has a molecular weight of 803.92 g/mol, XLogP of 4.99, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[[4-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 10819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).