2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid

C30H46N4O7 — CID 77445117

IUPAC2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O7/c1-20(32(8)28(40)41-30(5,6)7)24(35)31-23(29(2,3)4)25(36)34-17-12-15-22(34)19-33(26(37)27(38)39)18-16-21-13-10-9-11-14-21/h9-11,13-14,20,22-23H,12,15-19H2,1-8H3,(H,31,35)(H,38,39)
InChIKeyYEPNAKIWEKSMPL-UHFFFAOYSA-N
MW574.72 g/mol
LogP2.92
Rot. Bonds9

About 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid

2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid (PubChem CID 77445117) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
PubChem CID77445117
Molecular FormulaC30H46N4O7
Molecular Weight574.72 g/mol
Exact Mass574.34
IUPAC Name2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O7/c1-20(32(8)28(40)41-30(5,6)7)24(35)31-23(29(2,3)4)25(36)34-17-12-15-22(34)19-33(26(37)27(38)39)18-16-21-13-10-9-11-14-21/h9-11,13-14,20,22-23H,12,15-19H2,1-8H3,(H,31,35)(H,38,39)
InChIKeyYEPNAKIWEKSMPL-UHFFFAOYSA-N
XLogP2.92
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
CID 158450534
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-propan-2-ylimidazole-4-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445159
tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 89366821
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenoxy]-N-(2-phenylethyl)benzamide
CID 157412817
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,3-dicarboxylate
CID 24876800
1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide
CID 89323355
tert-butyl N-[1-[[1-[2-[2-[6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbonyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123805427
bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
CID 169430734
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157312623
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid (CID 77445117) is 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid?
The InChIKey is YEPNAKIWEKSMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-20(32(8)28(40)41-30(5,6)7)24(35)31-23(29(2,3)4)25(36)34-17-12-15-22(34)19-33(26(37)27(38)39)18-16-21-13-10-9-11-14-21/h9-11,13-14,20,22-23H,12,15-19H2,1-8H3,(H,31,35)(H,38,39).
What are the key properties of 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid?
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid has a molecular weight of 574.72 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 77445117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).