1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C25H28N4O5 — CID 163762141

IUPAC1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)NCC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N4O5/c1-17(22(31)27-16-21(30)24(33)26-15-18-9-4-2-5-10-18)28-23(32)20-13-8-14-29(20)25(34)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3,(H,26,33)(H,27,31)(H,28,32)/t17-,20?/m0/s1
InChIKeyLZBSRQLSKBGRLB-DIMJTDRSSA-N
MW464.52 g/mol
LogP0.80
Rot. Bonds9

About 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163762141) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID163762141
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)NCC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C25H28N4O5/c1-17(22(31)27-16-21(30)24(33)26-15-18-9-4-2-5-10-18)28-23(32)20-13-8-14-29(20)25(34)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3,(H,26,33)(H,27,31)(H,28,32)/t17-,20?/m0/s1
InChIKeyLZBSRQLSKBGRLB-DIMJTDRSSA-N
XLogP0.80
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 173398428
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
1-benzoyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 112821500
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 136527944

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 163762141) is 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)NCC(=O)C(=O)NCc1ccccc1.
What is the InChIKey of 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LZBSRQLSKBGRLB-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-17(22(31)27-16-21(30)24(33)26-15-18-9-4-2-5-10-18)28-23(32)20-13-8-14-29(20)25(34)19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3,(H,26,33)(H,27,31)(H,28,32)/t17-,20?/m0/s1.
What are the key properties of 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(2S)-1-[[3-(benzylamino)-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163762141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).