tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate

C26H44N4O6 — CID 24969961

IUPACtert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)NC(CC1CC1)C(=O)C(N)=O)N1CCCCCC[C@@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H44N4O6/c1-16(2)14-20(23(33)28-19(15-17-11-12-17)21(31)22(27)32)30-13-9-7-6-8-10-18(24(30)34)29-25(35)36-26(3,4)5/h16-20H,6-15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t18-,19?,20+/m1/s1
InChIKeyNKHRJUVTVSCMSH-ITIDOPETSA-N
MW508.66 g/mol
LogP2.43
Rot. Bonds10

About tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate

tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate (PubChem CID 24969961) has the molecular formula C26H44N4O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate
PubChem CID24969961
Molecular FormulaC26H44N4O6
Molecular Weight508.66 g/mol
Exact Mass508.33
IUPAC Nametert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)NC(CC1CC1)C(=O)C(N)=O)N1CCCCCC[C@@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H44N4O6/c1-16(2)14-20(23(33)28-19(15-17-11-12-17)21(31)22(27)32)30-13-9-7-6-8-10-18(24(30)34)29-25(35)36-26(3,4)5/h16-20H,6-15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t18-,19?,20+/m1/s1
InChIKeyNKHRJUVTVSCMSH-ITIDOPETSA-N
XLogP2.43
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate
CID 15603017
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 71101291
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate (CID 24969961) is tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate is CC(C)C[C@@H](C(=O)NC(CC1CC1)C(=O)C(N)=O)N1CCCCCC[C@@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate?
The InChIKey is NKHRJUVTVSCMSH-ITIDOPETSA-N. The full InChI is InChI=1S/C26H44N4O6/c1-16(2)14-20(23(33)28-19(15-17-11-12-17)21(31)22(27)32)30-13-9-7-6-8-10-18(24(30)34)29-25(35)36-26(3,4)5/h16-20H,6-15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)/t18-,19?,20+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate has a molecular weight of 508.66 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2S)-1-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-2-oxoazonan-3-yl]carbamate is sourced from PubChem (CID 24969961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).