tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C27H43N3O4 — CID 18012386

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H43N3O4/c1-9-11-18(4)28-24(31)23(21-14-12-20(10-2)13-15-21)30(22-16-17(22)3)25(32)19(5)29-26(33)34-27(6,7)8/h12-15,17-19,22-23H,9-11,16H2,1-8H3,(H,28,31)(H,29,33)
InChIKeyBDBXKVVZEWWPMT-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.75
Rot. Bonds10

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012386) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012386
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H43N3O4/c1-9-11-18(4)28-24(31)23(21-14-12-20(10-2)13-15-21)30(22-16-17(22)3)25(32)19(5)29-26(33)34-27(6,7)8/h12-15,17-19,22-23H,9-11,16H2,1-8H3,(H,28,31)(H,29,33)
InChIKeyBDBXKVVZEWWPMT-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018086
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040883
tert-butyl N-[3-methyl-1-[(2-methylcyclopropyl)-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 18040736
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040961
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010391
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056561
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038036
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215373
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215598
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052181
tert-butyl N-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 18012386) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BDBXKVVZEWWPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-9-11-18(4)28-24(31)23(21-14-12-20(10-2)13-15-21)30(22-16-17(22)3)25(32)19(5)29-26(33)34-27(6,7)8/h12-15,17-19,22-23H,9-11,16H2,1-8H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).