benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate

C25H42N4O6 — CID 171775368

IUPACbenzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O6/c1-24(2,3)34-22(31)27-14-17-29(18-15-28-23(32)35-25(4,5)6)16-10-13-26-21(30)33-19-20-11-8-7-9-12-20/h7-9,11-12H,10,13-19H2,1-6H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyCGCGLZAZHFMMFA-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.65
Rot. Bonds12

About benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate

benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate (PubChem CID 171775368) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
PubChem CID171775368
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC Namebenzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N4O6/c1-24(2,3)34-22(31)27-14-17-29(18-15-28-23(32)35-25(4,5)6)16-10-13-26-21(30)33-19-20-11-8-7-9-12-20/h7-9,11-12H,10,13-19H2,1-6H3,(H,26,30)(H,27,31)(H,28,32)
InChIKeyCGCGLZAZHFMMFA-UHFFFAOYSA-N
XLogP3.65
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate (CID 171775368) is benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate?
The InChIKey is CGCGLZAZHFMMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-24(2,3)34-22(31)27-14-17-29(18-15-28-23(32)35-25(4,5)6)16-10-13-26-21(30)33-19-20-11-8-7-9-12-20/h7-9,11-12H,10,13-19H2,1-6H3,(H,26,30)(H,27,31)(H,28,32).
What are the key properties of benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate?
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate has a molecular weight of 494.63 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate is sourced from PubChem (CID 171775368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).