tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate

C29H33N3O5 — CID 58001205

IUPACtert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CC(CCO)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(36)32-25-12-8-7-11-24(25)31-26(34)21-15-13-20(14-16-21)19-22(17-18-33)27(35)30-23-9-5-4-6-10-23/h4-16,22,33H,17-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
InChIKeyJUZYYCHDPBACRC-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001205) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
PubChem CID58001205
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nametert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CC(CCO)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C29H33N3O5/c1-29(2,3)37-28(36)32-25-12-8-7-11-24(25)31-26(34)21-15-13-20(14-16-21)19-22(17-18-33)27(35)30-23-9-5-4-6-10-23/h4-16,22,33H,17-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
InChIKeyJUZYYCHDPBACRC-UHFFFAOYSA-N
XLogP5.47
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
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tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
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(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
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tert-butyl N-[2-[[4-[(2-methoxy-2-pyridin-3-ylacetyl)amino]benzoyl]amino]phenyl]carbamate
CID 22668094
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
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tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
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tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
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tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate (CID 58001205) is tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CC(CCO)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is JUZYYCHDPBACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-29(2,3)37-28(36)32-25-12-8-7-11-24(25)31-26(34)21-15-13-20(14-16-21)19-22(17-18-33)27(35)30-23-9-5-4-6-10-23/h4-16,22,33H,17-19H2,1-3H3,(H,30,35)(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).