(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide

C28H33N5O3 — CID 67015266

IUPAC(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)N(Cc1ccc(CO)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c29-24(12-7-17-32-28(30)31)26(35)33(18-20-13-15-21(19-34)16-14-20)27(36)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25,34H,7,12,17-19,29H2,(H4,30,31,32)/t24-/m1/s1
InChIKeyMRXNFOJOTVMTSH-XMMPIXPASA-N
MW487.60 g/mol
LogP2.25
Rot. Bonds11

About (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide

(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide (PubChem CID 67015266) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide
PubChem CID67015266
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)N(Cc1ccc(CO)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c29-24(12-7-17-32-28(30)31)26(35)33(18-20-13-15-21(19-34)16-14-20)27(36)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25,34H,7,12,17-19,29H2,(H4,30,31,32)/t24-/m1/s1
InChIKeyMRXNFOJOTVMTSH-XMMPIXPASA-N
XLogP2.25
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
CID 18357175
2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
CID 67810467
(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
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide?
The IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide (CID 67015266) is (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide?
The canonical SMILES for (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide is NC(N)=NCCC[C@@H](N)C(=O)N(Cc1ccc(CO)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide?
The InChIKey is MRXNFOJOTVMTSH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N5O3/c29-24(12-7-17-32-28(30)31)26(35)33(18-20-13-15-21(19-34)16-14-20)27(36)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25,34H,7,12,17-19,29H2,(H4,30,31,32)/t24-/m1/s1.
What are the key properties of (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide?
(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide has a molecular weight of 487.60 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 67015266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).