benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate

C27H34N4O3 — CID 67536167

IUPACbenzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(N(Cc2ccc(C#N)cc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)24(29)25(32)30-15-13-23(14-16-30)31(18-21-11-9-20(17-28)10-12-21)26(33)34-19-22-7-5-4-6-8-22/h4-12,23-24H,13-16,18-19,29H2,1-3H3/t24-/m1/s1
InChIKeyUQHKJIGYGVKLKX-XMMPIXPASA-N
MW462.59 g/mol
LogP4.06
Rot. Bonds6

About benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate

benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate (PubChem CID 67536167) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate
PubChem CID67536167
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Namebenzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(N(Cc2ccc(C#N)cc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)24(29)25(32)30-15-13-23(14-16-30)31(18-21-11-9-20(17-28)10-12-21)26(33)34-19-22-7-5-4-6-8-22/h4-12,23-24H,13-16,18-19,29H2,1-3H3/t24-/m1/s1
InChIKeyUQHKJIGYGVKLKX-XMMPIXPASA-N
XLogP4.06
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate (CID 67536167) is benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate is CC(C)(C)[C@H](N)C(=O)N1CCC(N(Cc2ccc(C#N)cc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate?
The InChIKey is UQHKJIGYGVKLKX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2,3)24(29)25(32)30-15-13-23(14-16-30)31(18-21-11-9-20(17-28)10-12-21)26(33)34-19-22-7-5-4-6-8-22/h4-12,23-24H,13-16,18-19,29H2,1-3H3/t24-/m1/s1.
What are the key properties of benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate?
benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 67536167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).