benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate

C37H41N5O5 — CID 139896053

IUPACbenzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](CCCN=C(N)N)N(C(=O)OCc2ccccc2)C(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H41N5O5/c1-26(28-20-22-31(46-2)23-21-28)41-34(43)32(19-12-24-40-36(38)39)42(37(45)47-25-27-13-6-3-7-14-27)35(44)33(29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-18,20-23,26,32-33H,12,19,24-25H2,1-2H3,(H,41,43)(H4,38,39,40)/t26-,32+/m0/s1
InChIKeyUHRUKFWKERUYCM-XYFQYJLHSA-N
MW635.77 g/mol
LogP5.29
Rot. Bonds14

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

benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate (PubChem CID 139896053) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
PubChem CID139896053
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Namebenzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](CCCN=C(N)N)N(C(=O)OCc2ccccc2)C(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H41N5O5/c1-26(28-20-22-31(46-2)23-21-28)41-34(43)32(19-12-24-40-36(38)39)42(37(45)47-25-27-13-6-3-7-14-27)35(44)33(29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-18,20-23,26,32-33H,12,19,24-25H2,1-2H3,(H,41,43)(H4,38,39,40)/t26-,32+/m0/s1
InChIKeyUHRUKFWKERUYCM-XYFQYJLHSA-N
XLogP5.29
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57106675
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 88596469
(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-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate?
The IUPAC name of benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate (CID 139896053) is benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate.
What is the SMILES notation for benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate?
The canonical SMILES for benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate is COc1ccc([C@H](C)NC(=O)[C@@H](CCCN=C(N)N)N(C(=O)OCc2ccccc2)C(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate?
The InChIKey is UHRUKFWKERUYCM-XYFQYJLHSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-26(28-20-22-31(46-2)23-21-28)41-34(43)32(19-12-24-40-36(38)39)42(37(45)47-25-27-13-6-3-7-14-27)35(44)33(29-15-8-4-9-16-29)30-17-10-5-11-18-30/h3-11,13-18,20-23,26,32-33H,12,19,24-25H2,1-2H3,(H,41,43)(H4,38,39,40)/t26-,32+/m0/s1.
What are the key properties of benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate?
benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate has a molecular weight of 635.77 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate is sourced from PubChem (CID 139896053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).