benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate

C25H33N3O6 — CID 90156380

IUPACbenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-23(30)27-15-17-28(24(31)33-19-21-12-8-5-9-13-21)16-14-26-22(29)32-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJKPQKPQRGKABNC-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.08
Rot. Bonds10

About benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate (PubChem CID 90156380) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
PubChem CID90156380
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-23(30)27-15-17-28(24(31)33-19-21-12-8-5-9-13-21)16-14-26-22(29)32-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJKPQKPQRGKABNC-UHFFFAOYSA-N
XLogP4.08
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]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

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980234
tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
CID 135387418
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980235

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate (CID 90156380) is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate?
The InChIKey is JKPQKPQRGKABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-25(2,3)34-23(30)27-15-17-28(24(31)33-19-21-12-8-5-9-13-21)16-14-26-22(29)32-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate?
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 90156380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).