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

C27H31N5O3 — CID 54233439

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O3/c28-25(34)23(15-8-16-31-27(29)30)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,8,15-16,18H2,(H2,28,34)(H4,29,30,31)/t23-/m0/s1
InChIKeyQKWQFEOMOFJDKJ-QHCPKHFHSA-N
MW473.58 g/mol
LogP2.46
Rot. Bonds11

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

(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide (PubChem CID 54233439) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
PubChem CID54233439
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O3/c28-25(34)23(15-8-16-31-27(29)30)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,8,15-16,18H2,(H2,28,34)(H4,29,30,31)/t23-/m0/s1
InChIKeyQKWQFEOMOFJDKJ-QHCPKHFHSA-N
XLogP2.46
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
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 ≤ 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

N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[(3-hydroxyphenyl)methyl]pentanamide
CID 18357175
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2R)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
CID 67614949
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534
(2R)-5-(carbamoylamino)-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 57050076
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
CID 67810467

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide (CID 54233439) is (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide is NC(=O)[C@H](CCCN=C(N)N)N(Cc1cccc(O)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide?
The InChIKey is QKWQFEOMOFJDKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-25(34)23(15-8-16-31-27(29)30)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,8,15-16,18H2,(H2,28,34)(H4,29,30,31)/t23-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide?
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide has a molecular weight of 473.58 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide is sourced from PubChem (CID 54233439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).