tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H41N3O4S — CID 18056561

IUPACtert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C26H41N3O4S/c1-7-9-17(3)27-23(30)22(19-12-10-18(8-2)11-13-19)29(20-14-15-20)24(31)21(16-34)28-25(32)33-26(4,5)6/h10-13,17,20-22,34H,7-9,14-16H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyXRJCAAUVLZQNMO-UHFFFAOYSA-N
MW491.70 g/mol
LogP4.41
Rot. Bonds11

About tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056561) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056561
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Nametert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C26H41N3O4S/c1-7-9-17(3)27-23(30)22(19-12-10-18(8-2)11-13-19)29(20-14-15-20)24(31)21(16-34)28-25(32)33-26(4,5)6/h10-13,17,20-22,34H,7-9,14-16H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyXRJCAAUVLZQNMO-UHFFFAOYSA-N
XLogP4.41
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056501
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 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18056570
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056568
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050858
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057638
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-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012386
tert-butyl N-[1-[cyclobutyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068951
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-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is XRJCAAUVLZQNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-7-9-17(3)27-23(30)22(19-12-10-18(8-2)11-13-19)29(20-14-15-20)24(31)21(16-34)28-25(32)33-26(4,5)6/h10-13,17,20-22,34H,7-9,14-16H2,1-6H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 491.70 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).