(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide

C23H31N5O3 — CID 70277936

IUPAC(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)CCCc1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C23H31N5O3/c24-23(25)26-15-5-9-20(22(31)27-16-18-11-13-19(29)14-12-18)28-21(30)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,20,29H,4-5,8-10,15-16H2,(H,27,31)(H,28,30)(H4,24,25,26)/t20-/m1/s1
InChIKeyKXPGKVOJNBUPHX-HXUWFJFHSA-N
MW425.53 g/mol
LogP1.57
Rot. Bonds12

About (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide (PubChem CID 70277936) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
PubChem CID70277936
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)CCCc1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C23H31N5O3/c24-23(25)26-15-5-9-20(22(31)27-16-18-11-13-19(29)14-12-18)28-21(30)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,20,29H,4-5,8-10,15-16H2,(H,27,31)(H,28,30)(H4,24,25,26)/t20-/m1/s1
InChIKeyKXPGKVOJNBUPHX-HXUWFJFHSA-N
XLogP1.57
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide
CID 70279694
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide
CID 91103150
(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
(2S)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[bis[(4-hydroxyphenyl)methyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 11093566
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 19952829
(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid
CID 67111871
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175883190
(2R)-N-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylamino)propanoyl]amino]pentanamide
CID 102331070

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide (CID 70277936) is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide is NC(N)=NCCC[C@@H](NC(=O)CCCc1ccccc1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide?
The InChIKey is KXPGKVOJNBUPHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N5O3/c24-23(25)26-15-5-9-20(22(31)27-16-18-11-13-19(29)14-12-18)28-21(30)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-14,20,29H,4-5,8-10,15-16H2,(H,27,31)(H,28,30)(H4,24,25,26)/t20-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide?
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide has a molecular weight of 425.53 g/mol, XLogP of 1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide is sourced from PubChem (CID 70277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).