benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate

C45H47N5O7 — CID 57106675

IUPACbenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
SMILESCOc1cccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C45H47N5O7/c1-32(37-25-15-26-38(29-37)55-2)49(42(52)40(35-21-11-5-12-22-35)36-23-13-6-14-24-36)39(27-16-28-48-43(46)47)41(51)50(44(53)56-30-33-17-7-3-8-18-33)45(54)57-31-34-19-9-4-10-20-34/h3-15,17-26,29,32,39-40H,16,27-28,30-31H2,1-2H3,(H4,46,47,48)/t32-,39+/m0/s1
InChIKeyCTLNEWVJUPGYNA-NXVGIJDASA-N
MW769.90 g/mol
LogP7.34
Rot. Bonds16

About benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate

benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate (PubChem CID 57106675) 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-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
PubChem CID57106675
Molecular FormulaC45H47N5O7
Molecular Weight769.90 g/mol
Exact Mass769.35
IUPAC Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
SMILESCOc1cccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C45H47N5O7/c1-32(37-25-15-26-38(29-37)55-2)49(42(52)40(35-21-11-5-12-22-35)36-23-13-6-14-24-36)39(27-16-28-48-43(46)47)41(51)50(44(53)56-30-33-17-7-3-8-18-33)45(54)57-31-34-19-9-4-10-20-34/h3-15,17-26,29,32,39-40H,16,27-28,30-31H2,1-2H3,(H4,46,47,48)/t32-,39+/m0/s1
InChIKeyCTLNEWVJUPGYNA-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-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
(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
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(3-phenoxyphenyl)methyl N-(1-phenylethyl)-N-propan-2-ylcarbamate
CID 21125417
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
CID 18357175
(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
CID 149431911
(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-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate (CID 57106675) is benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The canonical SMILES for benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate is COc1cccc([C@H](C)N(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(=O)N(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
The InChIKey is CTLNEWVJUPGYNA-NXVGIJDASA-N. The full InChI is InChI=1S/C45H47N5O7/c1-32(37-25-15-26-38(29-37)55-2)49(42(52)40(35-21-11-5-12-22-35)36-23-13-6-14-24-36)39(27-16-28-48-43(46)47)41(51)50(44(53)56-30-33-17-7-3-8-18-33)45(54)57-31-34-19-9-4-10-20-34/h3-15,17-26,29,32,39-40H,16,27-28,30-31H2,1-2H3,(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-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate?
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-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-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate is sourced from PubChem (CID 57106675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).