tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C29H47N3O5 — CID 18014593

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C29H47N3O5/c1-6-7-8-9-13-19-32(27(35)21(2)30-28(36)37-29(3,4)5)25(22-15-14-18-24(33)20-22)26(34)31-23-16-11-10-12-17-23/h14-15,18,20-21,23,25,33H,6-13,16-17,19H2,1-5H3,(H,30,36)(H,31,34)
InChIKeyKSUYPSWPMIZQEM-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.59
Rot. Bonds12

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014593) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014593
Molecular FormulaC29H47N3O5
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C29H47N3O5/c1-6-7-8-9-13-19-32(27(35)21(2)30-28(36)37-29(3,4)5)25(22-15-14-18-24(33)20-22)26(34)31-23-16-11-10-12-17-23/h14-15,18,20-21,23,25,33H,6-13,16-17,19H2,1-5H3,(H,30,36)(H,31,34)
InChIKeyKSUYPSWPMIZQEM-UHFFFAOYSA-N
XLogP5.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053923
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014588
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210845
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014098
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058483
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012943
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013449
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022858
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043573
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043528
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054748
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014593) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KSUYPSWPMIZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-6-7-8-9-13-19-32(27(35)21(2)30-28(36)37-29(3,4)5)25(22-15-14-18-24(33)20-22)26(34)31-23-16-11-10-12-17-23/h14-15,18,20-21,23,25,33H,6-13,16-17,19H2,1-5H3,(H,30,36)(H,31,34).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.71 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).