tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate

C41H56N4O10 — CID 18791287

IUPACtert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(CCO)CCO)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N4O10/c1-29-16-19-33(36(27-29)54-25-11-7-8-15-37(48)45(21-23-46)22-24-47)44(5)39(50)30-17-18-32(35(28-30)52-6)43-38(49)31-13-9-10-14-34(31)53-26-12-20-42-40(51)55-41(2,3)4/h9-10,13-14,16-19,27-28,46-47H,7-8,11-12,15,20-26H2,1-6H3,(H,42,51)(H,43,49)
InChIKeyCHGYBDMGHIRSMC-UHFFFAOYSA-N
MW764.92 g/mol
LogP5.58
Rot. Bonds21

About tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791287) has the molecular formula C41H56N4O10 and a molecular weight of 764.92 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
PubChem CID18791287
Molecular FormulaC41H56N4O10
Molecular Weight764.92 g/mol
Exact Mass764.40
IUPAC Nametert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(CCO)CCO)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N4O10/c1-29-16-19-33(36(27-29)54-25-11-7-8-15-37(48)45(21-23-46)22-24-47)44(5)39(50)30-17-18-32(35(28-30)52-6)43-38(49)31-13-9-10-14-34(31)53-26-12-20-42-40(51)55-41(2,3)4/h9-10,13-14,16-19,27-28,46-47H,7-8,11-12,15,20-26H2,1-6H3,(H,42,51)(H,43,49)
InChIKeyCHGYBDMGHIRSMC-UHFFFAOYSA-N
XLogP5.58
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791479
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
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
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
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-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
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
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
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
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
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 18355355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(CCO)CCO)ccc1NC(=O)c1ccccc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate?
The InChIKey is CHGYBDMGHIRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O10/c1-29-16-19-33(36(27-29)54-25-11-7-8-15-37(48)45(21-23-46)22-24-47)44(5)39(50)30-17-18-32(35(28-30)52-6)43-38(49)31-13-9-10-14-34(31)53-26-12-20-42-40(51)55-41(2,3)4/h9-10,13-14,16-19,27-28,46-47H,7-8,11-12,15,20-26H2,1-6H3,(H,42,51)(H,43,49).
What are the key properties of tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 764.92 g/mol, XLogP of 5.58, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).