tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H43N3O4 — CID 18046435

IUPACtert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H43N3O4/c1-8-9-15-28-24(31)23(20-13-11-10-12-14-20)30(22-17-19(22)4)25(32)21(16-18(2)3)29-26(33)34-27(5,6)7/h10-14,18-19,21-23H,8-9,15-17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyJKUOYEUSVNJRHI-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046435) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046435
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H43N3O4/c1-8-9-15-28-24(31)23(20-13-11-10-12-14-20)30(22-17-19(22)4)25(32)21(16-18(2)3)29-26(33)34-27(5,6)7/h10-14,18-19,21-23H,8-9,15-17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyJKUOYEUSVNJRHI-UHFFFAOYSA-N
XLogP4.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046604
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046632
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-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045880
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046448
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012265
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052197
methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18046462
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044442
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
methyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18215339
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-phenylacetyl]amino]acetate
CID 18047587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046435) is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JKUOYEUSVNJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-8-9-15-28-24(31)23(20-13-11-10-12-14-20)30(22-17-19(22)4)25(32)21(16-18(2)3)29-26(33)34-27(5,6)7/h10-14,18-19,21-23H,8-9,15-17H2,1-7H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).