(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide

C30H36N6O5 — CID 57214305

IUPAC(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
SMILESC[C@]1(C([C@H](O)CCc2ccccc2)N(C(=O)c2cc3ccccc3cn2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O
InChIInChI=1S/C30H36N6O5/c1-30(14-7-15-35(30)29(33)41)26(24(37)13-12-19-8-3-2-4-9-19)36(27(39)22(31)17-25(32)38)28(40)23-16-20-10-5-6-11-21(20)18-34-23/h2-6,8-11,16,18,22,24,26,37H,7,12-15,17,31H2,1H3,(H2,32,38)(H2,33,41)/t22-,24+,26?,30+/m0/s1
InChIKeyJRCGGPGDFAUMNV-FYHIJSHVSA-N
MW560.66 g/mol
LogP1.70
Rot. Bonds10

About (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide

(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide (PubChem CID 57214305) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
PubChem CID57214305
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
SMILESC[C@]1(C([C@H](O)CCc2ccccc2)N(C(=O)c2cc3ccccc3cn2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O
InChIInChI=1S/C30H36N6O5/c1-30(14-7-15-35(30)29(33)41)26(24(37)13-12-19-8-3-2-4-9-19)36(27(39)22(31)17-25(32)38)28(40)23-16-20-10-5-6-11-21(20)18-34-23/h2-6,8-11,16,18,22,24,26,37H,7,12-15,17,31H2,1H3,(H2,32,38)(H2,33,41)/t22-,24+,26?,30+/m0/s1
InChIKeyJRCGGPGDFAUMNV-FYHIJSHVSA-N
XLogP1.70
TPSA185.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide with MolForge

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Related Compounds

benzyl N-[1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-[(2S)-2,4-diamino-4-oxobutanoyl]carbamate
CID 57139440
(2S)-2-amino-N-[(2R)-2-hydroxy-1-[[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide
CID 57312011
(2S)-2-amino-N-[(2R)-1-[(2R)-1-tert-butyl-2-carbamoylpyrrolidin-2-yl]-2-hydroxy-4-(4-hydroxyphenyl)butyl]-N-(naphthalene-2-carbonyl)butanediamide
CID 56975380
(2S)-2-amino-N-[(1R,2S)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-hydroxy-4-phenylbutyl]-N-(quinoline-2-carbonyl)butanediamide
CID 57191256
4-[(2R)-2-hydroxy-4-phenylbutanoyl]piperazine-1-carboxamide
CID 173259120
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
N-ethyl-N-propan-2-ylisoquinoline-3-carboxamide
CID 67428149
1-isoquinolin-3-yl-2-phenylethanone
CID 15828622
3-methyl-5-phenylpentanamide
CID 66761020
2-N-cyclohexyl-2-N-(2-phenylethyl)pyrazine-2,5-dicarboxamide
CID 137338224
[(2S,3R)-3-hydroxy-1-oxo-1-(3-oxo-2,5-diazaspiro[3.4]octan-5-yl)-5-phenylpentan-2-yl] carbamate
CID 118589850
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide (CID 57214305) is (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide is C[C@]1(C([C@H](O)CCc2ccccc2)N(C(=O)c2cc3ccccc3cn2)C(=O)[C@@H](N)CC(N)=O)CCCN1C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
The InChIKey is JRCGGPGDFAUMNV-FYHIJSHVSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-30(14-7-15-35(30)29(33)41)26(24(37)13-12-19-8-3-2-4-9-19)36(27(39)22(31)17-25(32)38)28(40)23-16-20-10-5-6-11-21(20)18-34-23/h2-6,8-11,16,18,22,24,26,37H,7,12-15,17,31H2,1H3,(H2,32,38)(H2,33,41)/t22-,24+,26?,30+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide?
(2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide has a molecular weight of 560.66 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[(2R)-1-carbamoyl-2-methylpyrrolidin-2-yl]-2-hydroxy-4-phenylbutyl]-N-(isoquinoline-3-carbonyl)butanediamide is sourced from PubChem (CID 57214305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).