(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide

C26H38N4O3 — CID 143082763

IUPAC(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
SMILESCC/C=C\C=C/CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)CN)C(C)C)c1ccccc1
InChIInChI=1S/C26H38N4O3/c1-4-5-6-7-11-15-21(20-13-9-8-10-14-20)28-25(32)22-16-12-17-30(22)26(33)24(19(2)3)29-23(31)18-27/h5-11,13-14,19,21-22,24H,4,12,15-18,27H2,1-3H3,(H,28,32)(H,29,31)/b6-5-,11-7-/t21?,22-,24?/m0/s1
InChIKeyPPRBPNKKTZSQHX-CNZAHSBUSA-N
MW454.62 g/mol
LogP2.85
Rot. Bonds11

About (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide (PubChem CID 143082763) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
PubChem CID143082763
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
SMILESCC/C=C\C=C/CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)CN)C(C)C)c1ccccc1
InChIInChI=1S/C26H38N4O3/c1-4-5-6-7-11-15-21(20-13-9-8-10-14-20)28-25(32)22-16-12-17-30(22)26(33)24(19(2)3)29-23(31)18-27/h5-11,13-14,19,21-22,24H,4,12,15-18,27H2,1-3H3,(H,28,32)(H,29,31)/b6-5-,11-7-/t21?,22-,24?/m0/s1
InChIKeyPPRBPNKKTZSQHX-CNZAHSBUSA-N
XLogP2.85
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
CID 141234271
2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18492515
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 134826361
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
CID 158486076
(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309778
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide (CID 143082763) is (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide is CC/C=C\C=C/CC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)CN)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide?
The InChIKey is PPRBPNKKTZSQHX-CNZAHSBUSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-4-5-6-7-11-15-21(20-13-9-8-10-14-20)28-25(32)22-16-12-17-30(22)26(33)24(19(2)3)29-23(31)18-27/h5-11,13-14,19,21-22,24H,4,12,15-18,27H2,1-3H3,(H,28,32)(H,29,31)/b6-5-,11-7-/t21?,22-,24?/m0/s1.
What are the key properties of (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143082763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).