(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C26H33N5O5 — CID 70180367

IUPAC(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H33N5O5/c1-17(2)15-21(27)26(34)30-14-6-9-23(30)25(33)29-22(16-18-7-4-3-5-8-18)24(32)28-19-10-12-20(13-11-19)31(35)36/h3-5,7-8,10-13,17,21-23H,6,9,14-16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
InChIKeyRJWFRAWOOLJGSG-VABKMULXSA-N
MW495.58 g/mol
LogP2.63
Rot. Bonds10

About (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70180367) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70180367
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H33N5O5/c1-17(2)15-21(27)26(34)30-14-6-9-23(30)25(33)29-22(16-18-7-4-3-5-8-18)24(32)28-19-10-12-20(13-11-19)31(35)36/h3-5,7-8,10-13,17,21-23H,6,9,14-16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
InChIKeyRJWFRAWOOLJGSG-VABKMULXSA-N
XLogP2.63
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 22816598
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
4-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 97043086
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
CID 134692536
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 67747602
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 70180367) is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RJWFRAWOOLJGSG-VABKMULXSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-17(2)15-21(27)26(34)30-14-6-9-23(30)25(33)29-22(16-18-7-4-3-5-8-18)24(32)28-19-10-12-20(13-11-19)31(35)36/h3-5,7-8,10-13,17,21-23H,6,9,14-16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70180367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).