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

C46H57N9O9 — CID 18661425

IUPAC[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)NC3CC3)c3ccccc3N(CC(=O)NC3CC3)[12C]2=O)c1)NCCCOc1cccc(CN2CCCC2)c1
InChIInChI=1S/C46H57N9O9/c56-39(47-21-8-24-63-36-12-6-9-31(26-36)27-53-22-3-4-23-53)15-7-20-48-46(62)64-30-32-10-5-11-35(25-32)51-45(61)52-42-43(59)54(28-40(57)49-33-16-17-33)37-13-1-2-14-38(37)55(44(42)60)29-41(58)50-34-18-19-34/h1-2,5-6,9-14,25-26,33-34,42H,3-4,7-8,15-24,27-30H2,(H,47,56)(H,48,62)(H,49,57)(H,50,58)(H2,51,52,61)/i43+0
InChIKeyOAGXFOSRNUUHKB-QZDPIWNMSA-N
MW880.00 g/mol
LogP3.30
Rot. Bonds21

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

[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate (PubChem CID 18661425) has the molecular formula C46H57N9O9 and a molecular weight of 880.00 g/mol. Its IUPAC name is [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate.

Molecular Properties

Compound Name[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
PubChem CID18661425
Molecular FormulaC46H57N9O9
Molecular Weight880.00 g/mol
Exact Mass879.43
IUPAC Name[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)NC3CC3)c3ccccc3N(CC(=O)NC3CC3)[12C]2=O)c1)NCCCOc1cccc(CN2CCCC2)c1
InChIInChI=1S/C46H57N9O9/c56-39(47-21-8-24-63-36-12-6-9-31(26-36)27-53-22-3-4-23-53)15-7-20-48-46(62)64-30-32-10-5-11-35(25-32)51-45(61)52-42-43(59)54(28-40(57)49-33-16-17-33)37-13-1-2-14-38(37)55(44(42)60)29-41(58)50-34-18-19-34/h1-2,5-6,9-14,25-26,33-34,42H,3-4,7-8,15-24,27-30H2,(H,47,56)(H,48,62)(H,49,57)(H,50,58)(H2,51,52,61)/i43+0
InChIKeyOAGXFOSRNUUHKB-QZDPIWNMSA-N
XLogP3.30
TPSA219.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.00
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate with MolForge

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Related Compounds

[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
[3-[[1,5-bis[(1-methylimidazol-2-yl)methyl]-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 67758938
2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
CID 54418869
[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
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
methyl 4-[[3-[[2,4-dioxo-1,5-bis[2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoate
CID 19070815
5-(4-hydroxyphenyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pentanamide
CID 15029681
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-(2-hydroxyethylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 20567188
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125

Frequently Asked Questions

What is the IUPAC name of [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?
The IUPAC name of [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate (CID 18661425) is [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate.
What is the SMILES notation for [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?
The canonical SMILES for [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate is O=C(CCCNC(=O)OCc1cccc(NC(=O)NC2C(=O)N(CC(=O)NC3CC3)c3ccccc3N(CC(=O)NC3CC3)[12C]2=O)c1)NCCCOc1cccc(CN2CCCC2)c1.
What is the InChIKey of [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?
The InChIKey is OAGXFOSRNUUHKB-QZDPIWNMSA-N. The full InChI is InChI=1S/C46H57N9O9/c56-39(47-21-8-24-63-36-12-6-9-31(26-36)27-53-22-3-4-23-53)15-7-20-48-46(62)64-30-32-10-5-11-35(25-32)51-45(61)52-42-43(59)54(28-40(57)49-33-16-17-33)37-13-1-2-14-38(37)55(44(42)60)29-41(58)50-34-18-19-34/h1-2,5-6,9-14,25-26,33-34,42H,3-4,7-8,15-24,27-30H2,(H,47,56)(H,48,62)(H,49,57)(H,50,58)(H2,51,52,61)/i43+0.
What are the key properties of [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate?
[3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate has a molecular weight of 880.00 g/mol, XLogP of 3.30, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,5-bis[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate is sourced from PubChem (CID 18661425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).