(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide

C29H44N6O6 — CID 143360225

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C
InChIInChI=1S/C29H44N6O6/c1-8-12-30-26(39)22(36)15-31-25(38)21-14-19(4)16-35(21)27(40)24(29(5,6)7)33-28(41)32-20(18(2)3)17-34-13-10-9-11-23(34)37/h8-11,13,18-21,24H,1,12,14-17H2,2-7H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,20-,21+,24-/m1/s1
InChIKeyLTZKBJJUKPXUNY-IUBSTNSRSA-N
MW572.71 g/mol
LogP0.81
Rot. Bonds12

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143360225) has the molecular formula C29H44N6O6 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID143360225
Molecular FormulaC29H44N6O6
Molecular Weight572.71 g/mol
Exact Mass572.33
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C
InChIInChI=1S/C29H44N6O6/c1-8-12-30-26(39)22(36)15-31-25(38)21-14-19(4)16-35(21)27(40)24(29(5,6)7)33-28(41)32-20(18(2)3)17-34-13-10-9-11-23(34)37/h8-11,13,18-21,24H,1,12,14-17H2,2-7H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,20-,21+,24-/m1/s1
InChIKeyLTZKBJJUKPXUNY-IUBSTNSRSA-N
XLogP0.81
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide (CID 143360225) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is LTZKBJJUKPXUNY-IUBSTNSRSA-N. The full InChI is InChI=1S/C29H44N6O6/c1-8-12-30-26(39)22(36)15-31-25(38)21-14-19(4)16-35(21)27(40)24(29(5,6)7)33-28(41)32-20(18(2)3)17-34-13-10-9-11-23(34)37/h8-11,13,18-21,24H,1,12,14-17H2,2-7H3,(H,30,39)(H,31,38)(H2,32,33,41)/t19-,20-,21+,24-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).