tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43N3O4 — CID 18040883

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)cc1
InChIInChI=1S/C27H43N3O4/c1-10-19-11-13-20(14-12-19)23(24(31)28-17(4)5)30(21-15-18(21)6)25(32)22(16(2)3)29-26(33)34-27(7,8)9/h11-14,16-18,21-23H,10,15H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyXCSGJGZJWUQCKM-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040883) 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-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040883
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)cc1
InChIInChI=1S/C27H43N3O4/c1-10-19-11-13-20(14-12-19)23(24(31)28-17(4)5)30(21-15-18(21)6)25(32)22(16(2)3)29-26(33)34-27(7,8)9/h11-14,16-18,21-23H,10,15H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyXCSGJGZJWUQCKM-UHFFFAOYSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012386
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-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046523
tert-butyl N-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021218
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215415
tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034898
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040962
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038036
methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18057997
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056558
tert-butyl N-[2-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XCSGJGZJWUQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-10-19-11-13-20(14-12-19)23(24(31)28-17(4)5)30(21-15-18(21)6)25(32)22(16(2)3)29-26(33)34-27(7,8)9/h11-14,16-18,21-23H,10,15H2,1-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.60, 9 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-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).