benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C45H47N5O8 — CID 70141797

IUPACbenzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESCOc1ccc(-c2ccccc2CC(=O)N([C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(N)=O)[C@H](C)c2ccc(O)cc2)cc1
InChIInChI=1S/C45H47N5O8/c1-31(34-19-23-37(51)24-20-34)50(41(52)28-36-16-9-10-17-39(36)35-21-25-38(56-2)26-22-35)40(42(46)53)18-11-27-47-43(48-44(54)57-29-32-12-5-3-6-13-32)49-45(55)58-30-33-14-7-4-8-15-33/h3-10,12-17,19-26,31,40,51H,11,18,27-30H2,1-2H3,(H2,46,53)(H2,47,48,49,54,55)/t31-,40-/m1/s1
InChIKeySEHSWANTCSZGDS-RDDZTUDVSA-N
MW785.90 g/mol
LogP7.04
Rot. Bonds16

About benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 70141797) has the molecular formula C45H47N5O8 and a molecular weight of 785.90 g/mol. Its IUPAC name is benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID70141797
Molecular FormulaC45H47N5O8
Molecular Weight785.90 g/mol
Exact Mass785.34
IUPAC Namebenzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESCOc1ccc(-c2ccccc2CC(=O)N([C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(N)=O)[C@H](C)c2ccc(O)cc2)cc1
InChIInChI=1S/C45H47N5O8/c1-31(34-19-23-37(51)24-20-34)50(41(52)28-36-16-9-10-17-39(36)35-21-25-38(56-2)26-22-35)40(42(46)53)18-11-27-47-43(48-44(54)57-29-32-12-5-3-6-13-32)49-45(55)58-30-33-14-7-4-8-15-33/h3-10,12-17,19-26,31,40,51H,11,18,27-30H2,1-2H3,(H2,46,53)(H2,47,48,49,54,55)/t31-,40-/m1/s1
InChIKeySEHSWANTCSZGDS-RDDZTUDVSA-N
XLogP7.04
TPSA181.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.90
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70140048
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
CID 54165273
benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
CID 139896053
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57106675
benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11700106
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 146776360

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 70141797) is benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is COc1ccc(-c2ccccc2CC(=O)N([C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(N)=O)[C@H](C)c2ccc(O)cc2)cc1.
What is the InChIKey of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is SEHSWANTCSZGDS-RDDZTUDVSA-N. The full InChI is InChI=1S/C45H47N5O8/c1-31(34-19-23-37(51)24-20-34)50(41(52)28-36-16-9-10-17-39(36)35-21-25-38(56-2)26-22-35)40(42(46)53)18-11-27-47-43(48-44(54)57-29-32-12-5-3-6-13-32)49-45(55)58-30-33-14-7-4-8-15-33/h3-10,12-17,19-26,31,40,51H,11,18,27-30H2,1-2H3,(H2,46,53)(H2,47,48,49,54,55)/t31-,40-/m1/s1.
What are the key properties of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 785.90 g/mol, XLogP of 7.04, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]-[2-[2-(4-methoxyphenyl)phenyl]acetyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 70141797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).