N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide

C39H43N5O3 — CID 23376004

IUPACN-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide
SMILESCN(C)CCCn1cc(C(=O)N[C@@H]2CCN([C@H](Cc3ccc4ccccc4c3)C(=O)N(C)Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C39H43N5O3/c1-41(2)21-11-22-43-27-33(32-16-9-10-17-35(32)43)37(45)40-34-20-23-44(38(34)46)36(39(47)42(3)26-28-12-5-4-6-13-28)25-29-18-19-30-14-7-8-15-31(30)24-29/h4-10,12-19,24,27,34,36H,11,20-23,25-26H2,1-3H3,(H,40,45)/t34-,36-/m1/s1
InChIKeyZEHWSUBJWOUDBO-QZCRLSDHSA-N
MW629.81 g/mol
LogP5.35
Rot. Bonds12

About N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide

N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide (PubChem CID 23376004) has the molecular formula C39H43N5O3 and a molecular weight of 629.81 g/mol. Its IUPAC name is N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide
PubChem CID23376004
Molecular FormulaC39H43N5O3
Molecular Weight629.81 g/mol
Exact Mass629.34
IUPAC NameN-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide
SMILESCN(C)CCCn1cc(C(=O)N[C@@H]2CCN([C@H](Cc3ccc4ccccc4c3)C(=O)N(C)Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C39H43N5O3/c1-41(2)21-11-22-43-27-33(32-16-9-10-17-35(32)43)37(45)40-34-20-23-44(38(34)46)36(39(47)42(3)26-28-12-5-4-6-13-28)25-29-18-19-30-14-7-8-15-31(30)24-29/h4-10,12-19,24,27,34,36H,11,20-23,25-26H2,1-3H3,(H,40,45)/t34-,36-/m1/s1
InChIKeyZEHWSUBJWOUDBO-QZCRLSDHSA-N
XLogP5.35
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1-naphthalen-2-ylpropan-2-yl]urea
CID 95774040
N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
CID 139707571
(2R)-N-benzyl-N-methyl-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688497
N-methyl-1-(naphthalene-1-carbonyl)-N-(naphthalen-2-ylmethyl)piperidine-4-carboxamide
CID 27848341
N-benzyl-3-hydroxy-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 4174039
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(2-carbamoylphenyl)pyrrolidine-1,2-dicarboxamide
CID 10817013
1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride
CID 139707565
2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 176636980
1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
CID 177344342
N-[4-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrobenzo[f]quinolin-2-yl]-4-methylbenzamide
CID 102022723

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide?
The IUPAC name of N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide (CID 23376004) is N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide is CN(C)CCCn1cc(C(=O)N[C@@H]2CCN([C@H](Cc3ccc4ccccc4c3)C(=O)N(C)Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide?
The InChIKey is ZEHWSUBJWOUDBO-QZCRLSDHSA-N. The full InChI is InChI=1S/C39H43N5O3/c1-41(2)21-11-22-43-27-33(32-16-9-10-17-35(32)43)37(45)40-34-20-23-44(38(34)46)36(39(47)42(3)26-28-12-5-4-6-13-28)25-29-18-19-30-14-7-8-15-31(30)24-29/h4-10,12-19,24,27,34,36H,11,20-23,25-26H2,1-3H3,(H,40,45)/t34-,36-/m1/s1.
What are the key properties of N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide?
N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide has a molecular weight of 629.81 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-[3-(dimethylamino)propyl]indole-3-carboxamide is sourced from PubChem (CID 23376004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).