benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H29N3O5 — CID 10668881

IUPACbenzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIInChI=1S/C21H29N3O5/c1-14(2)11-18(23-21(28)29-13-16-7-5-4-6-8-16)20(27)22-17-9-10-24(15(3)25)12-19(17)26/h4-8,14,17-18H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t17?,18-/m0/s1
InChIKeyBOHXRICBXTWNPV-ZVAWYAOSSA-N
MW403.48 g/mol
LogP1.63
Rot. Bonds7

About benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10668881) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10668881
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebenzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIInChI=1S/C21H29N3O5/c1-14(2)11-18(23-21(28)29-13-16-7-5-4-6-8-16)20(27)22-17-9-10-24(15(3)25)12-19(17)26/h4-8,14,17-18H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t17?,18-/m0/s1
InChIKeyBOHXRICBXTWNPV-ZVAWYAOSSA-N
XLogP1.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10668881) is benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(=O)N1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1.
What is the InChIKey of benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BOHXRICBXTWNPV-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(2)11-18(23-21(28)29-13-16-7-5-4-6-8-16)20(27)22-17-9-10-24(15(3)25)12-19(17)26/h4-8,14,17-18H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t17?,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1-acetyl-3-oxopiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).