tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate

C29H42N4O4 — CID 135181807

IUPACtert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
SMILESC[C@@H]1CN(CC(C)(C)O)C[C@H](C)N1Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H42N4O4/c1-20-16-32(19-29(6,7)36)17-21(2)33(20)18-22-12-14-23(15-13-22)26(34)30-24-10-8-9-11-25(24)31-27(35)37-28(3,4)5/h8-15,20-21,36H,16-19H2,1-7H3,(H,30,34)(H,31,35)/t20-,21+
InChIKeyBCWDNZRHNBPJMS-OYRHEFFESA-N
MW510.68 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 135181807) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID135181807
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Nametert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
SMILESC[C@@H]1CN(CC(C)(C)O)C[C@H](C)N1Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H42N4O4/c1-20-16-32(19-29(6,7)36)17-21(2)33(20)18-22-12-14-23(15-13-22)26(34)30-24-10-8-9-11-25(24)31-27(35)37-28(3,4)5/h8-15,20-21,36H,16-19H2,1-7H3,(H,30,34)(H,31,35)/t20-,21+
InChIKeyBCWDNZRHNBPJMS-OYRHEFFESA-N
XLogP4.95
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide
CID 146455382
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CID 176715043
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tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
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CID 58001092
tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
CID 58001205
tert-butyl N-[2-[[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001206
tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
CID 158182406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate (CID 135181807) is tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate is C[C@@H]1CN(CC(C)(C)O)C[C@H](C)N1Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is BCWDNZRHNBPJMS-OYRHEFFESA-N. The full InChI is InChI=1S/C29H42N4O4/c1-20-16-32(19-29(6,7)36)17-21(2)33(20)18-22-12-14-23(15-13-22)26(34)30-24-10-8-9-11-25(24)31-27(35)37-28(3,4)5/h8-15,20-21,36H,16-19H2,1-7H3,(H,30,34)(H,31,35)/t20-,21+.
What are the key properties of tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 510.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 135181807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).