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

C25H41N3O4 — CID 90157135

IUPAC(4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1
InChIInChI=1S/C25H41N3O4/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/h14-15,18-19,21,27,29H,3-13,16-17H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1
InChIKeyZQUBIEWERKOHDX-FPOVZHCZSA-N
MW447.62 g/mol
LogP4.12
Rot. Bonds5

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

(4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide (PubChem CID 90157135) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-hydroxy-4-methylpentan-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)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
PubChem CID90157135
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name(4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1
InChIInChI=1S/C25H41N3O4/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/h14-15,18-19,21,27,29H,3-13,16-17H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1
InChIKeyZQUBIEWERKOHDX-FPOVZHCZSA-N
XLogP4.12
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-hydroxy-4-methylpentan-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)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide (CID 90157135) is (4S)-N-[(2S)-1-hydroxy-4-methylpentan-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)-1-hydroxy-4-methylpentan-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)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide is CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCCCCCCCCCC(=O)c2ccc([nH]2)C(=O)N1.
What is the InChIKey of (4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
The InChIKey is ZQUBIEWERKOHDX-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H41N3O4/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/h14-15,18-19,21,27,29H,3-13,16-17H2,1-2H3,(H,26,31)(H,28,32)/t19-,21-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide?
(4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,16-dioxo-3,20-diazabicyclo[15.2.1]icosa-1(19),17-diene-4-carboxamide is sourced from PubChem (CID 90157135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).