[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate

C39H46N6O6 — CID 163731666

IUPAC[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
SMILESCCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N([C@H](C=O)Cc2ccc(OC(=O)N(C)C)cc2)[C@@H]1CNCc1cccc2ccccc12
InChIInChI=1S/C39H46N6O6/c1-5-21-43(38(48)41-23-29-15-17-33(50-4)18-16-29)44-26-37(47)45(32(27-46)22-28-13-19-34(20-14-28)51-39(49)42(2)3)36(44)25-40-24-31-11-8-10-30-9-6-7-12-35(30)31/h6-20,27,32,36,40H,5,21-26H2,1-4H3,(H,41,48)/t32-,36+/m0/s1
InChIKeyLABSWZRYNWEDCU-LBHUVFDKSA-N
MW694.83 g/mol
LogP4.82
Rot. Bonds15

About [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate

[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate (PubChem CID 163731666) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
PubChem CID163731666
Molecular FormulaC39H46N6O6
Molecular Weight694.83 g/mol
Exact Mass694.35
IUPAC Name[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
SMILESCCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N([C@H](C=O)Cc2ccc(OC(=O)N(C)C)cc2)[C@@H]1CNCc1cccc2ccccc12
InChIInChI=1S/C39H46N6O6/c1-5-21-43(38(48)41-23-29-15-17-33(50-4)18-16-29)44-26-37(47)45(32(27-46)22-28-13-19-34(20-14-28)51-39(49)42(2)3)36(44)25-40-24-31-11-8-10-30-9-6-7-12-35(30)31/h6-20,27,32,36,40H,5,21-26H2,1-4H3,(H,41,48)/t32-,36+/m0/s1
InChIKeyLABSWZRYNWEDCU-LBHUVFDKSA-N
XLogP4.82
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.83
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 70993169
N-[(2-amino-1,3-benzothiazol-4-yl)methyl]-N-[[(2S)-1-[benzylcarbamoyl(propyl)amino]-3-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-4-oxoimidazolidin-2-yl]methyl]formamide
CID 89353592
N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide
CID 143145591
[4-[[(2S)-7-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-4-(naphthalen-1-ylmethyl)-3,9-dioxo-1,4,7-triazonan-2-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 118929687
[4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89353554
N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 88895949
[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89301163
1-[(5S,8aS)-5-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 70993110
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16725486
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16656815
1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea
CID 163667712
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 89353630

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate (CID 163731666) is [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate is CCCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N([C@H](C=O)Cc2ccc(OC(=O)N(C)C)cc2)[C@@H]1CNCc1cccc2ccccc12.
What is the InChIKey of [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is LABSWZRYNWEDCU-LBHUVFDKSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-5-21-43(38(48)41-23-29-15-17-33(50-4)18-16-29)44-26-37(47)45(32(27-46)22-28-13-19-34(20-14-28)51-39(49)42(2)3)36(44)25-40-24-31-11-8-10-30-9-6-7-12-35(30)31/h6-20,27,32,36,40H,5,21-26H2,1-4H3,(H,41,48)/t32-,36+/m0/s1.
What are the key properties of [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate?
[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 694.83 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 163731666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).