benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate

C50H60N4O5 — CID 70059848

IUPACbenzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate
SMILESCCCN[C@@H](CCCCCN(CCc1ccc(C(N)=O)cc1N)C(=O)OCc1ccccc1)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C50H60N4O5/c1-2-29-53-46(21-13-6-14-30-54(50(56)59-36-39-19-11-5-12-20-39)31-28-40-22-23-43(49(52)55)33-45(40)51)42-24-26-44-41(32-42)25-27-47(57-34-37-15-7-3-8-16-37)48(44)58-35-38-17-9-4-10-18-38/h3-5,7-12,15-20,22-23,25,27,33,42,46,53H,2,6,13-14,21,24,26,28-32,34-36,51H2,1H3,(H2,52,55)/t42?,46-/m0/s1
InChIKeyCYTQPZCXMJZELB-FLDCQSRISA-N
MW797.05 g/mol
LogP9.44
Rot. Bonds22

About benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate

benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate (PubChem CID 70059848) has the molecular formula C50H60N4O5 and a molecular weight of 797.05 g/mol. Its IUPAC name is benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate
PubChem CID70059848
Molecular FormulaC50H60N4O5
Molecular Weight797.05 g/mol
Exact Mass796.46
IUPAC Namebenzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate
SMILESCCCN[C@@H](CCCCCN(CCc1ccc(C(N)=O)cc1N)C(=O)OCc1ccccc1)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C50H60N4O5/c1-2-29-53-46(21-13-6-14-30-54(50(56)59-36-39-19-11-5-12-20-39)31-28-40-22-23-43(49(52)55)33-45(40)51)42-24-26-44-41(32-42)25-27-47(57-34-37-15-7-3-8-16-37)48(44)58-35-38-17-9-4-10-18-38/h3-5,7-12,15-20,22-23,25,27,33,42,46,53H,2,6,13-14,21,24,26,28-32,34-36,51H2,1H3,(H2,52,55)/t42?,46-/m0/s1
InChIKeyCYTQPZCXMJZELB-FLDCQSRISA-N
XLogP9.44
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.05
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate (CID 70059848) is benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate is CCCN[C@@H](CCCCCN(CCc1ccc(C(N)=O)cc1N)C(=O)OCc1ccccc1)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate?
The InChIKey is CYTQPZCXMJZELB-FLDCQSRISA-N. The full InChI is InChI=1S/C50H60N4O5/c1-2-29-53-46(21-13-6-14-30-54(50(56)59-36-39-19-11-5-12-20-39)31-28-40-22-23-43(49(52)55)33-45(40)51)42-24-26-44-41(32-42)25-27-47(57-34-37-15-7-3-8-16-37)48(44)58-35-38-17-9-4-10-18-38/h3-5,7-12,15-20,22-23,25,27,33,42,46,53H,2,6,13-14,21,24,26,28-32,34-36,51H2,1H3,(H2,52,55)/t42?,46-/m0/s1.
What are the key properties of benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate?
benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate has a molecular weight of 797.05 g/mol, XLogP of 9.44, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate is sourced from PubChem (CID 70059848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).