(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide

C25H39N3O4 — CID 75204467

IUPAC(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1
InChIInChI=1S/C25H39N3O4/c1-18(2)16-19(17-29)26-24(31)21-12-10-8-6-4-3-5-7-9-11-13-23(30)20-14-15-22(27-20)25(32)28-21/h14-15,17-19,21,27H,3-13,16H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1
InChIKeyUBRJIIRUBZATOE-FPOVZHCZSA-N
MW445.60 g/mol
LogP4.33
Rot. Bonds5

About (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide

(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide (PubChem CID 75204467) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
PubChem CID75204467
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1
InChIInChI=1S/C25H39N3O4/c1-18(2)16-19(17-29)26-24(31)21-12-10-8-6-4-3-5-7-9-11-13-23(30)20-14-15-22(27-20)25(32)28-21/h14-15,17-19,21,27H,3-13,16H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1
InChIKeyUBRJIIRUBZATOE-FPOVZHCZSA-N
XLogP4.33
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide with MolForge

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Related Compounds

(2S)-2-[(5-formyl-1H-pyrrol-2-yl)formamido]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 23634442
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(1H-pyrrol-2-ylformamido)butanamide
CID 25093407
(2S)-2-[(5-formyl-1-methyl-1H-pyrrol-2-yl)formamido]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 25093410
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(5-methyl-1H-pyrrol-2-yl)formamido]butanamide
CID 25093411
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-pyrrole-2-carboxamide
CID 162515875
5-hexadecyl-1H-pyrrole-2-carbaldehyde
CID 13451138
Mycalazal 14
CID 44605144
5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexylcarbamoyl-butyl)-(3-diethylamino-propyl)-amide
CID 3153998
5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexylcarbamoyl-pentyl)-(3-diethylamino-propyl)-amide
CID 3153999
N-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 10253999
Mycalazal 15
CID 44605145
Mycalazal 16
CID 44605146

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide (CID 75204467) is (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide is CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1.
What is the InChIKey of (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
The InChIKey is UBRJIIRUBZATOE-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-18(2)16-19(17-29)26-24(31)21-12-10-8-6-4-3-5-7-9-11-13-23(30)20-14-15-22(27-20)25(32)28-21/h14-15,17-19,21,27H,3-13,16H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1.
What are the key properties of (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
(4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide has a molecular weight of 445.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide is sourced from PubChem (CID 75204467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).