tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

C42H50N4O9 — CID 18791479

IUPACtert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H50N4O9/c1-29-19-22-34(37(27-29)53-25-13-12-23-43-40(49)54-31-15-8-7-9-16-31)46(5)39(48)30-20-21-33(36(28-30)51-6)45-38(47)32-17-10-11-18-35(32)52-26-14-24-44-41(50)55-42(2,3)4/h7-11,15-22,27-28H,12-14,23-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,47)
InChIKeyBCOBEUMAQWPLNY-UHFFFAOYSA-N
MW754.88 g/mol
LogP7.77
Rot. Bonds17

About tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791479) has the molecular formula C42H50N4O9 and a molecular weight of 754.88 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
PubChem CID18791479
Molecular FormulaC42H50N4O9
Molecular Weight754.88 g/mol
Exact Mass754.36
IUPAC Nametert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H50N4O9/c1-29-19-22-34(37(27-29)53-25-13-12-23-43-40(49)54-31-15-8-7-9-16-31)46(5)39(48)30-20-21-33(36(28-30)51-6)45-38(47)32-17-10-11-18-35(32)52-26-14-24-44-41(50)55-42(2,3)4/h7-11,15-22,27-28H,12-14,23-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,47)
InChIKeyBCOBEUMAQWPLNY-UHFFFAOYSA-N
XLogP7.77
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791494
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791667
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 18355355
tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 57148946
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
CID 18791210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 18791479) is tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)Oc2ccccc2)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The InChIKey is BCOBEUMAQWPLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O9/c1-29-19-22-34(37(27-29)53-25-13-12-23-43-40(49)54-31-15-8-7-9-16-31)46(5)39(48)30-20-21-33(36(28-30)51-6)45-38(47)32-17-10-11-18-35(32)52-26-14-24-44-41(50)55-42(2,3)4/h7-11,15-22,27-28H,12-14,23-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,47).
What are the key properties of tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 754.88 g/mol, XLogP of 7.77, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).