benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate

C45H47N5O7 — CID 57205788

IUPACbenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
SMILESCOc1ccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C45H47N5O7/c1-32(35-25-27-38(55-2)28-26-35)49(42(52)40(36-20-11-5-12-21-36)37-22-13-6-14-23-37)39(24-15-29-48-43(46)47)41(51)50(44(53)56-30-33-16-7-3-8-17-33)45(54)57-31-34-18-9-4-10-19-34/h3-14,16-23,25-28,32,39-40H,15,24,29-31H2,1-2H3,(H4,46,47,48)/t32-,39+/m0/s1
InChIKeyAGOWVKVMKMLUMI-NXVGIJDASA-N
MW769.90 g/mol
LogP7.34
Rot. Bonds16

About benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate

benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate (PubChem CID 57205788) has the molecular formula C45H47N5O7 and a molecular weight of 769.90 g/mol. Its IUPAC name is benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
PubChem CID57205788
Molecular FormulaC45H47N5O7
Molecular Weight769.90 g/mol
Exact Mass769.35
IUPAC Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
SMILESCOc1ccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C45H47N5O7/c1-32(35-25-27-38(55-2)28-26-35)49(42(52)40(36-20-11-5-12-21-36)37-22-13-6-14-23-37)39(24-15-29-48-43(46)47)41(51)50(44(53)56-30-33-16-7-3-8-17-33)45(54)57-31-34-18-9-4-10-19-34/h3-14,16-23,25-28,32,39-40H,15,24,29-31H2,1-2H3,(H4,46,47,48)/t32-,39+/m0/s1
InChIKeyAGOWVKVMKMLUMI-NXVGIJDASA-N
XLogP7.34
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.90
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57106675
(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
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
CID 149431911
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
(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid
CID 57176025
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 57104835
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate (CID 57205788) is benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The canonical SMILES for benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate is COc1ccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The InChIKey is AGOWVKVMKMLUMI-NXVGIJDASA-N. The full InChI is InChI=1S/C45H47N5O7/c1-32(35-25-27-38(55-2)28-26-35)49(42(52)40(36-20-11-5-12-21-36)37-22-13-6-14-23-37)39(24-15-29-48-43(46)47)41(51)50(44(53)56-30-33-16-7-3-8-17-33)45(54)57-31-34-18-9-4-10-19-34/h3-14,16-23,25-28,32,39-40H,15,24,29-31H2,1-2H3,(H4,46,47,48)/t32-,39+/m0/s1.
What are the key properties of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate has a molecular weight of 769.90 g/mol, XLogP of 7.34, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate is sourced from PubChem (CID 57205788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).