benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

C48H61N5O9 — CID 67602090

IUPACbenzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C(N)(CCCNC(=O)OCc1ccccc1)CCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C48H61N5O9/c1-47(2,3)62-45(57)52-41(33-37-19-8-4-9-20-37)42(54)48(49,27-16-29-50-43(55)59-34-38-21-10-5-11-22-38)28-17-31-53(46(58)61-36-40-25-14-7-15-26-40)32-18-30-51-44(56)60-35-39-23-12-6-13-24-39/h4-15,19-26,41H,16-18,27-36,49H2,1-3H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyLJAOOFORMPWJOE-UHFFFAOYSA-N
MW852.04 g/mol
LogP7.83
Rot. Bonds23

About benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (PubChem CID 67602090) has the molecular formula C48H61N5O9 and a molecular weight of 852.04 g/mol. Its IUPAC name is benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
PubChem CID67602090
Molecular FormulaC48H61N5O9
Molecular Weight852.04 g/mol
Exact Mass851.45
IUPAC Namebenzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C(N)(CCCNC(=O)OCc1ccccc1)CCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C48H61N5O9/c1-47(2,3)62-45(57)52-41(33-37-19-8-4-9-20-37)42(54)48(49,27-16-29-50-43(55)59-34-38-21-10-5-11-22-38)28-17-31-53(46(58)61-36-40-25-14-7-15-26-40)32-18-30-51-44(56)60-35-39-23-12-6-13-24-39/h4-15,19-26,41H,16-18,27-36,49H2,1-3H3,(H,50,55)(H,51,56)(H,52,57)
InChIKeyLJAOOFORMPWJOE-UHFFFAOYSA-N
XLogP7.83
TPSA187.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.04
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
CID 57413999
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (CID 67602090) is benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C(N)(CCCNC(=O)OCc1ccccc1)CCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is LJAOOFORMPWJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N5O9/c1-47(2,3)62-45(57)52-41(33-37-19-8-4-9-20-37)42(54)48(49,27-16-29-50-43(55)59-34-38-21-10-5-11-22-38)28-17-31-53(46(58)61-36-40-25-14-7-15-26-40)32-18-30-51-44(56)60-35-39-23-12-6-13-24-39/h4-15,19-26,41H,16-18,27-36,49H2,1-3H3,(H,50,55)(H,51,56)(H,52,57).
What are the key properties of benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 852.04 g/mol, XLogP of 7.83, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 67602090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).