[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

C47H57N11O7 — CID 67758938

IUPAC[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
SMILESCn1ccnc1CN1C(=O)C(NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)C(=O)N(Cc2nccn2C)c2ccccc21
InChIInChI=1S/C47H57N11O7/c1-54-25-21-48-40(54)31-57-38-16-4-5-17-39(38)58(32-41-49-22-26-55(41)2)45(61)43(44(57)60)53-46(62)52-36-14-8-13-35(28-36)33-65-47(63)51-19-10-18-42(59)50-20-11-27-64-37-15-9-12-34(29-37)30-56-23-6-3-7-24-56/h4-5,8-9,12-17,21-22,25-26,28-29,43H,3,6-7,10-11,18-20,23-24,27,30-33H2,1-2H3,(H,50,59)(H,51,63)(H2,52,53,62)
InChIKeyVYGXUOWLBWABQR-UHFFFAOYSA-N
MW888.04 g/mol
LogP5.00
Rot. Bonds19

About [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

[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 (PubChem CID 67758938) has the molecular formula C47H57N11O7 and a molecular weight of 888.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67758938
Molecular FormulaC47H57N11O7
Molecular Weight888.04 g/mol
Exact Mass887.44
IUPAC Name[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
SMILESCn1ccnc1CN1C(=O)C(NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)C(=O)N(Cc2nccn2C)c2ccccc21
InChIInChI=1S/C47H57N11O7/c1-54-25-21-48-40(54)31-57-38-16-4-5-17-39(38)58(32-41-49-22-26-55(41)2)45(61)43(44(57)60)53-46(62)52-36-14-8-13-35(28-36)33-65-47(63)51-19-10-18-42(59)50-20-11-27-64-37-15-9-12-34(29-37)30-56-23-6-3-7-24-56/h4-5,8-9,12-17,21-22,25-26,28-29,43H,3,6-7,10-11,18-20,23-24,27,30-33H2,1-2H3,(H,50,59)(H,51,63)(H2,52,53,62)
InChIKeyVYGXUOWLBWABQR-UHFFFAOYSA-N
XLogP5.00
TPSA197.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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[(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 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[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
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
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
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
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
[2-[3-[3-[[4-[[2-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]carbamoyl]piperidin-1-yl]methyl]phenoxy]propylamino]-2-oxoethyl] acetate
CID 10605561
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1ccnc1CN1C(=O)C(NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)C(=O)N(Cc2nccn2C)c2ccccc21.
What is the InChIKey of [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?
The InChIKey is VYGXUOWLBWABQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N11O7/c1-54-25-21-48-40(54)31-57-38-16-4-5-17-39(38)58(32-41-49-22-26-55(41)2)45(61)43(44(57)60)53-46(62)52-36-14-8-13-35(28-36)33-65-47(63)51-19-10-18-42(59)50-20-11-27-64-37-15-9-12-34(29-37)30-56-23-6-3-7-24-56/h4-5,8-9,12-17,21-22,25-26,28-29,43H,3,6-7,10-11,18-20,23-24,27,30-33H2,1-2H3,(H,50,59)(H,51,63)(H2,52,53,62).
What are the key properties of [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?
[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 has a molecular weight of 888.04 g/mol, XLogP of 5.00, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67758938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).