(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide

C28H33N5O2 — CID 102509163

IUPAC(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
SMILESC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O2/c1-20(21-12-5-2-6-13-21)32-26(34)24(18-11-19-31-28(29)30)33-27(35)25(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,20,24-25H,11,18-19H2,1H3,(H,32,34)(H,33,35)(H4,29,30,31)/t20-,24+/m0/s1
InChIKeyJWTLMJAUZBYAPO-GBXCKJPGSA-N
MW471.61 g/mol
LogP3.23
Rot. Bonds11

About (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide (PubChem CID 102509163) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
PubChem CID102509163
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
SMILESC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O2/c1-20(21-12-5-2-6-13-21)32-26(34)24(18-11-19-31-28(29)30)33-27(35)25(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,20,24-25H,11,18-19H2,1H3,(H,32,34)(H,33,35)(H4,29,30,31)/t20-,24+/m0/s1
InChIKeyJWTLMJAUZBYAPO-GBXCKJPGSA-N
XLogP3.23
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide
CID 70140862
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide;hydrochloride
CID 141009397
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
CID 54766921
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
CID 67994458
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 175613933
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-5-amino-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-(4-phenoxyphenyl)ethyl]pentanamide
CID 139896079
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide (CID 102509163) is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide is C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide?
The InChIKey is JWTLMJAUZBYAPO-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20(21-12-5-2-6-13-21)32-26(34)24(18-11-19-31-28(29)30)33-27(35)25(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,20,24-25H,11,18-19H2,1H3,(H,32,34)(H,33,35)(H4,29,30,31)/t20-,24+/m0/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide has a molecular weight of 471.61 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide is sourced from PubChem (CID 102509163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).