N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide

C37H42N4O3 — CID 143330152

IUPACN-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide
SMILESCNCC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C37H42N4O3/c1-38-26-35(42)39-34(22-21-28-12-4-2-5-13-28)37(44)41-24-11-18-31(41)27-40(25-23-29-14-6-3-7-15-29)36(43)33-20-10-17-30-16-8-9-19-32(30)33/h2-10,12-17,19-20,31,34,38H,11,18,21-27H2,1H3,(H,39,42)/t31-,34-/m0/s1
InChIKeyAUWWXUFQNVPEDW-VBTAUBHQSA-N
MW590.77 g/mol
LogP4.85
Rot. Bonds13

About N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide

N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide (PubChem CID 143330152) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide
PubChem CID143330152
Molecular FormulaC37H42N4O3
Molecular Weight590.77 g/mol
Exact Mass590.33
IUPAC NameN-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide
SMILESCNCC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C37H42N4O3/c1-38-26-35(42)39-34(22-21-28-12-4-2-5-13-28)37(44)41-24-11-18-31(41)27-40(25-23-29-14-6-3-7-15-29)36(43)33-20-10-17-30-16-8-9-19-32(30)33/h2-10,12-17,19-20,31,34,38H,11,18,21-27H2,1H3,(H,39,42)/t31-,34-/m0/s1
InChIKeyAUWWXUFQNVPEDW-VBTAUBHQSA-N
XLogP4.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide
CID 143447809
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 89384600
(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 24876054
N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143577788
(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863
4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
CID 58969894
N-[[1-[2-[[2-(methylamino)acetyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 129043993

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide?
The IUPAC name of N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide (CID 143330152) is N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide is CNCC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide?
The InChIKey is AUWWXUFQNVPEDW-VBTAUBHQSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-38-26-35(42)39-34(22-21-28-12-4-2-5-13-28)37(44)41-24-11-18-31(41)27-40(25-23-29-14-6-3-7-15-29)36(43)33-20-10-17-30-16-8-9-19-32(30)33/h2-10,12-17,19-20,31,34,38H,11,18,21-27H2,1H3,(H,39,42)/t31-,34-/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide?
N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide has a molecular weight of 590.77 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 143330152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).