2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide

C27H31N5O3 — CID 18357175

IUPAC2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
SMILESNC(N)=NCCCC(N)C(=O)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O3/c28-23(15-8-16-31-27(29)30)25(34)32(18-19-9-7-14-22(33)17-19)26(35)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,33H,8,15-16,18,28H2,(H4,29,30,31)
InChIKeyIAGSMULLOXOFQI-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.46
Rot. Bonds10

About 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide

2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide (PubChem CID 18357175) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
PubChem CID18357175
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
SMILESNC(N)=NCCCC(N)C(=O)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O3/c28-23(15-8-16-31-27(29)30)25(34)32(18-19-9-7-14-22(33)17-19)26(35)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,33H,8,15-16,18,28H2,(H4,29,30,31)
InChIKeyIAGSMULLOXOFQI-UHFFFAOYSA-N
XLogP2.46
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.46
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

(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide
CID 67015266
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
2-amino-N-(2,2-diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 18357220
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
benzyl N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 18600623
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol
CID 130366512
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide (CID 18357175) is 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide is NC(N)=NCCCC(N)C(=O)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide?
The InChIKey is IAGSMULLOXOFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-23(15-8-16-31-27(29)30)25(34)32(18-19-9-7-14-22(33)17-19)26(35)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-24,33H,8,15-16,18,28H2,(H4,29,30,31).
What are the key properties of 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide?
2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide has a molecular weight of 473.58 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 18357175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).