2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C23H36N2O4 — CID 10453897

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H36N2O4/c1-7-8-14-19(25-23(28)29-21(15(2)3)16(4)5)20(26)22(27)24-17(6)18-12-10-9-11-13-18/h9-13,15-17,19,21H,7-8,14H2,1-6H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
InChIKeyXZSGGBXVBKHOFH-MJGOQNOKSA-N
MW404.55 g/mol
LogP4.40
Rot. Bonds11

About 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10453897) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID10453897
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H36N2O4/c1-7-8-14-19(25-23(28)29-21(15(2)3)16(4)5)20(26)22(27)24-17(6)18-12-10-9-11-13-18/h9-13,15-17,19,21H,7-8,14H2,1-6H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
InChIKeyXZSGGBXVBKHOFH-MJGOQNOKSA-N
XLogP4.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10453897) is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is XZSGGBXVBKHOFH-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-7-8-14-19(25-23(28)29-21(15(2)3)16(4)5)20(26)22(27)24-17(6)18-12-10-9-11-13-18/h9-13,15-17,19,21H,7-8,14H2,1-6H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 404.55 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10453897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).