tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H51N3O4S — CID 18060312

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C
InChIInChI=1S/C30H51N3O4S/c1-8-10-12-13-15-19-33(28(35)25(21-38)32-29(36)37-30(5,6)7)26(27(34)31-18-14-11-9-2)24-17-16-22(3)20-23(24)4/h16-17,20,25-26,38H,8-15,18-19,21H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyUCJKXFSLNPZGFL-UHFFFAOYSA-N
MW549.82 g/mol
LogP6.27
Rot. Bonds16

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060312) has the molecular formula C30H51N3O4S and a molecular weight of 549.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18060312
Molecular FormulaC30H51N3O4S
Molecular Weight549.82 g/mol
Exact Mass549.36
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C
InChIInChI=1S/C30H51N3O4S/c1-8-10-12-13-15-19-33(28(35)25(21-38)32-29(36)37-30(5,6)7)26(27(34)31-18-14-11-9-2)24-17-16-22(3)20-23(24)4/h16-17,20,25-26,38H,8-15,18-19,21H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyUCJKXFSLNPZGFL-UHFFFAOYSA-N
XLogP6.27
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-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-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060595
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058600
tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056890
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060308
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048912
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060314
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014712
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059171
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059607
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217804
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate
CID 18060667
methyl 2-[[2-(2,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060312) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is UCJKXFSLNPZGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4S/c1-8-10-12-13-15-19-33(28(35)25(21-38)32-29(36)37-30(5,6)7)26(27(34)31-18-14-11-9-2)24-17-16-22(3)20-23(24)4/h16-17,20,25-26,38H,8-15,18-19,21H2,1-7H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 549.82 g/mol, XLogP of 6.27, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).