benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate

C24H31N3O5 — CID 67089774

IUPACbenzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate
SMILESCCCCC[C@H](CNC(=O)OCc1ccccc1)C(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-2-3-6-15-21(16-25-23(29)31-17-19-11-7-4-8-12-19)22(28)26-27-24(30)32-18-20-13-9-5-10-14-20/h4-5,7-14,21H,2-3,6,15-18H2,1H3,(H,25,29)(H,26,28)(H,27,30)/t21-/m1/s1
InChIKeyYFCALZQAHBBTGP-OAQYLSRUSA-N
MW441.53 g/mol
LogP4.07
Rot. Bonds11

About benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate

benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate (PubChem CID 67089774) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate
PubChem CID67089774
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namebenzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate
SMILESCCCCC[C@H](CNC(=O)OCc1ccccc1)C(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-2-3-6-15-21(16-25-23(29)31-17-19-11-7-4-8-12-19)22(28)26-27-24(30)32-18-20-13-9-5-10-14-20/h4-5,7-14,21H,2-3,6,15-18H2,1H3,(H,25,29)(H,26,28)(H,27,30)/t21-/m1/s1
InChIKeyYFCALZQAHBBTGP-OAQYLSRUSA-N
XLogP4.07
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-decyldodecanoate
CID 129279401
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CID 156743341
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CID 175305414
benzyl 2-butylhexanoate
CID 175287311
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate (CID 67089774) is benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate is CCCCC[C@H](CNC(=O)OCc1ccccc1)C(=O)NNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate?
The InChIKey is YFCALZQAHBBTGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-2-3-6-15-21(16-25-23(29)31-17-19-11-7-4-8-12-19)22(28)26-27-24(30)32-18-20-13-9-5-10-14-20/h4-5,7-14,21H,2-3,6,15-18H2,1H3,(H,25,29)(H,26,28)(H,27,30)/t21-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate?
benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-(phenylmethoxycarbonylaminocarbamoyl)heptyl]carbamate is sourced from PubChem (CID 67089774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).