(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one

C30H33N5O3 — CID 167554594

IUPAC(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnc2cc(CCC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21
InChIInChI=1S/C30H33N5O3/c1-34-27-16-13-22(18-26(27)32-33-34)14-17-29(36)28-19-24(38-23-10-6-3-7-11-23)20-35(28)30(37)25(31)15-12-21-8-4-2-5-9-21/h2-11,13,16,18,24-25,28H,12,14-15,17,19-20,31H2,1H3/t24-,25-,28+/m1/s1
InChIKeyCVPHVRBAVWTKMT-SKVJQKLOSA-N
MW511.63 g/mol
LogP3.48
Rot. Bonds10

About (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one

(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 167554594) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID167554594
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnc2cc(CCC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21
InChIInChI=1S/C30H33N5O3/c1-34-27-16-13-22(18-26(27)32-33-34)14-17-29(36)28-19-24(38-23-10-6-3-7-11-23)20-35(28)30(37)25(31)15-12-21-8-4-2-5-9-21/h2-11,13,16,18,24-25,28H,12,14-15,17,19-20,31H2,1H3/t24-,25-,28+/m1/s1
InChIKeyCVPHVRBAVWTKMT-SKVJQKLOSA-N
XLogP3.48
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide
CID 165163663
1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
CID 167595878
4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163331
(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(3,4-difluorophenyl)-4-hydroxy-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163353
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
CID 163882391
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 165163614
1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
CID 167573920
4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-4-[(4-chlorophenyl)methylamino]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 167625572
1-[2-amino-5-(2,5-dimethylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 153347143
benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate
CID 161172685
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one (CID 167554594) is (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one is Cn1nnc2cc(CCC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21.
What is the InChIKey of (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is CVPHVRBAVWTKMT-SKVJQKLOSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-34-27-16-13-22(18-26(27)32-33-34)14-17-29(36)28-19-24(38-23-10-6-3-7-11-23)20-35(28)30(37)25(31)15-12-21-8-4-2-5-9-21/h2-11,13,16,18,24-25,28H,12,14-15,17,19-20,31H2,1H3/t24-,25-,28+/m1/s1.
What are the key properties of (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one?
(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 511.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 167554594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).