tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C31H52N4O5 — CID 18066145

IUPACtert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1
InChIInChI=1S/C31H52N4O5/c1-7-9-11-12-13-14-21-35(27(28(37)33-20-10-8-2)24-17-15-16-23(3)22-24)29(38)25(18-19-26(32)36)34-30(39)40-31(4,5)6/h15-17,22,25,27H,7-14,18-21H2,1-6H3,(H2,32,36)(H,33,37)(H,34,39)
InChIKeyWMOMLDXKEQQZSK-UHFFFAOYSA-N
MW560.78 g/mol
LogP5.30
Rot. Bonds18

About tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066145) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18066145
Molecular FormulaC31H52N4O5
Molecular Weight560.78 g/mol
Exact Mass560.39
IUPAC Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1
InChIInChI=1S/C31H52N4O5/c1-7-9-11-12-13-14-21-35(27(28(37)33-20-10-8-2)24-17-15-16-23(3)22-24)29(38)25(18-19-26(32)36)34-30(39)40-31(4,5)6/h15-17,22,25,27H,7-14,18-21H2,1-6H3,(H2,32,36)(H,33,37)(H,34,39)
InChIKeyWMOMLDXKEQQZSK-UHFFFAOYSA-N
XLogP5.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18066156
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18066157
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064719
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066153
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052750
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031090
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031660
tert-butyl N-[5-amino-1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064148
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065905
tert-butyl N-[5-amino-1-[butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066145) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is WMOMLDXKEQQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O5/c1-7-9-11-12-13-14-21-35(27(28(37)33-20-10-8-2)24-17-15-16-23(3)22-24)29(38)25(18-19-26(32)36)34-30(39)40-31(4,5)6/h15-17,22,25,27H,7-14,18-21H2,1-6H3,(H2,32,36)(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 560.78 g/mol, XLogP of 5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).