benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate

C48H51N7O6 — CID 139752019

IUPACbenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate
SMILESCN(C)C/C=N/C(=O)C(NC(=O)Cc1ccc2[nH]ccc2c1)c1ccc2c(c1)C(C1CC(NC(=O)OCc3ccccc3)C1)(C1CC(NC(=O)OCc3ccccc3)C1)C=N2
InChIInChI=1S/C48H51N7O6/c1-55(2)20-19-50-45(57)44(54-43(56)22-33-13-15-41-34(21-33)17-18-49-41)35-14-16-42-40(23-35)48(30-51-42,36-24-38(25-36)52-46(58)60-28-31-9-5-3-6-10-31)37-26-39(27-37)53-47(59)61-29-32-11-7-4-8-12-32/h3-19,21,23,30,36-39,44,49H,20,22,24-29H2,1-2H3,(H,52,58)(H,53,59)(H,54,56)/b50-19+
InChIKeyGBOCFQRQQXXBBW-MNMXINIASA-N
MW821.98 g/mol
LogP7.09
Rot. Bonds15

About benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate

benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate (PubChem CID 139752019) has the molecular formula C48H51N7O6 and a molecular weight of 821.98 g/mol. Its IUPAC name is benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate
PubChem CID139752019
Molecular FormulaC48H51N7O6
Molecular Weight821.98 g/mol
Exact Mass821.39
IUPAC Namebenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate
SMILESCN(C)C/C=N/C(=O)C(NC(=O)Cc1ccc2[nH]ccc2c1)c1ccc2c(c1)C(C1CC(NC(=O)OCc3ccccc3)C1)(C1CC(NC(=O)OCc3ccccc3)C1)C=N2
InChIInChI=1S/C48H51N7O6/c1-55(2)20-19-50-45(57)44(54-43(56)22-33-13-15-41-34(21-33)17-18-49-41)35-14-16-42-40(23-35)48(30-51-42,36-24-38(25-36)52-46(58)60-28-31-9-5-3-6-10-31)37-26-39(27-37)53-47(59)61-29-32-11-7-4-8-12-32/h3-19,21,23,30,36-39,44,49H,20,22,24-29H2,1-2H3,(H,52,58)(H,53,59)(H,54,56)/b50-19+
InChIKeyGBOCFQRQQXXBBW-MNMXINIASA-N
XLogP7.09
TPSA166.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate with MolForge

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Related Compounds

benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate
CID 70269309
N-cycloheptyl-2-(1H-indol-5-yl)acetamide
CID 84577573
benzyl N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103393591
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobutyl]carbamate
CID 103393607
benzyl N-[3-[(4-propan-2-ylphenyl)methylamino]cyclobutyl]carbamate
CID 103393345
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
benzyl N-[(4aR,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
CID 68849295
benzyl N-[(4aS,6S,8aR)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-yl]carbamate
CID 68849292

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate (CID 139752019) is benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate is CN(C)C/C=N/C(=O)C(NC(=O)Cc1ccc2[nH]ccc2c1)c1ccc2c(c1)C(C1CC(NC(=O)OCc3ccccc3)C1)(C1CC(NC(=O)OCc3ccccc3)C1)C=N2.
What is the InChIKey of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate?
The InChIKey is GBOCFQRQQXXBBW-MNMXINIASA-N. The full InChI is InChI=1S/C48H51N7O6/c1-55(2)20-19-50-45(57)44(54-43(56)22-33-13-15-41-34(21-33)17-18-49-41)35-14-16-42-40(23-35)48(30-51-42,36-24-38(25-36)52-46(58)60-28-31-9-5-3-6-10-31)37-26-39(27-37)53-47(59)61-29-32-11-7-4-8-12-32/h3-19,21,23,30,36-39,44,49H,20,22,24-29H2,1-2H3,(H,52,58)(H,53,59)(H,54,56)/b50-19+.
What are the key properties of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate?
benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate has a molecular weight of 821.98 g/mol, XLogP of 7.09, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate is sourced from PubChem (CID 139752019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).