benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C27H37N3O5 — CID 140700315

IUPACbenzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCCC(NC(=O)OCc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C)c1
InChIInChI=1S/C27H37N3O5/c1-6-7-16-27(30-25(33)35-26(3,4)5,23(31)28-18-22-15-11-12-20(2)17-22)29-24(32)34-19-21-13-9-8-10-14-21/h8-15,17H,6-7,16,18-19H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyFCSMVPYQZCGPPM-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.95
Rot. Bonds10

About benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 140700315) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID140700315
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Namebenzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCCC(NC(=O)OCc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C)c1
InChIInChI=1S/C27H37N3O5/c1-6-7-16-27(30-25(33)35-26(3,4)5,23(31)28-18-22-15-11-12-20(2)17-22)29-24(32)34-19-21-13-9-8-10-14-21/h8-15,17H,6-7,16,18-19H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyFCSMVPYQZCGPPM-UHFFFAOYSA-N
XLogP4.95
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-methyl-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 61205187
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 140700315) is benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CCCCC(NC(=O)OCc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C)c1.
What is the InChIKey of benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is FCSMVPYQZCGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-6-7-16-27(30-25(33)35-26(3,4)5,23(31)28-18-22-15-11-12-20(2)17-22)29-24(32)34-19-21-13-9-8-10-14-21/h8-15,17H,6-7,16,18-19H2,1-5H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3-methylphenyl)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 140700315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).