(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide

C34H38N4O4 — CID 98097722

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C34H38N4O4/c1-37(2)27-15-13-24(14-16-27)33(34(40)36-26-8-4-3-5-9-26)38(21-23-12-17-30-31(18-23)42-22-41-30)32(39)19-25-20-35-29-11-7-6-10-28(25)29/h6-7,10-18,20,26,33,35H,3-5,8-9,19,21-22H2,1-2H3,(H,36,40)/t33-/m1/s1
InChIKeyXTUYSNJCMFALRU-MGBGTMOVSA-N
MW566.70 g/mol
LogP5.72
Rot. Bonds9

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 98097722) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID98097722
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C34H38N4O4/c1-37(2)27-15-13-24(14-16-27)33(34(40)36-26-8-4-3-5-9-26)38(21-23-12-17-30-31(18-23)42-22-41-30)32(39)19-25-20-35-29-11-7-6-10-28(25)29/h6-7,10-18,20,26,33,35H,3-5,8-9,19,21-22H2,1-2H3,(H,36,40)/t33-/m1/s1
InChIKeyXTUYSNJCMFALRU-MGBGTMOVSA-N
XLogP5.72
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190751
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 25309081
N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 3190827
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-phenylacetamide
CID 3190705
2-[1,3-benzodioxol-5-yl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190745
N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]acetamide
CID 3190749
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide
CID 98097728
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 3190179
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956
N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3201979
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
(2S)-2-[benzyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 25309476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide (CID 98097722) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is XTUYSNJCMFALRU-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-37(2)27-15-13-24(14-16-27)33(34(40)36-26-8-4-3-5-9-26)38(21-23-12-17-30-31(18-23)42-22-41-30)32(39)19-25-20-35-29-11-7-6-10-28(25)29/h6-7,10-18,20,26,33,35H,3-5,8-9,19,21-22H2,1-2H3,(H,36,40)/t33-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 566.70 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 98097722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).