tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H45N3O5 — CID 18035771

IUPACtert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cc(C)cc(C)c1
InChIInChI=1S/C27H45N3O5/c1-9-11-13-30(25(33)22(17-31)29-26(34)35-27(6,7)8)23(24(32)28-20(5)12-10-2)21-15-18(3)14-19(4)16-21/h14-16,20,22-23,31H,9-13,17H2,1-8H3,(H,28,32)(H,29,34)
InChIKeyCIAFMSSALRQMQF-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.16
Rot. Bonds12

About tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035771) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035771
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cc(C)cc(C)c1
InChIInChI=1S/C27H45N3O5/c1-9-11-13-30(25(33)22(17-31)29-26(34)35-27(6,7)8)23(24(32)28-20(5)12-10-2)21-15-18(3)14-19(4)16-21/h14-16,20,22-23,31H,9-13,17H2,1-8H3,(H,28,32)(H,29,34)
InChIKeyCIAFMSSALRQMQF-UHFFFAOYSA-N
XLogP4.16
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035768
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058571
tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037376
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059711
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036910
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037466
tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037586
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026081
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036251
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034271
tert-butyl N-[3-hydroxy-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037643
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035771) is tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is CIAFMSSALRQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-9-11-13-30(25(33)22(17-31)29-26(34)35-27(6,7)8)23(24(32)28-20(5)12-10-2)21-15-18(3)14-19(4)16-21/h14-16,20,22-23,31H,9-13,17H2,1-8H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.16, 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-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).