N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide

C22H27Cl2N5O4 — CID 10117577

IUPACN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide
SMILESCc1c(O)cc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2N5O4/c1-12-18(30)9-14(21(32)29-17(20(25)31)3-2-7-28-22(26)27)10-19(12)33-8-6-13-4-5-15(23)11-16(13)24/h4-5,9-11,17,30H,2-3,6-8H2,1H3,(H2,25,31)(H,29,32)(H4,26,27,28)/t17-/m0/s1
InChIKeyOISJAMAHNJLYMQ-KRWDZBQOSA-N
MW496.40 g/mol
LogP2.27
Rot. Bonds11

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide (PubChem CID 10117577) has the molecular formula C22H27Cl2N5O4 and a molecular weight of 496.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide
PubChem CID10117577
Molecular FormulaC22H27Cl2N5O4
Molecular Weight496.40 g/mol
Exact Mass495.14
IUPAC NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide
SMILESCc1c(O)cc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2N5O4/c1-12-18(30)9-14(21(32)29-17(20(25)31)3-2-7-28-22(26)27)10-19(12)33-8-6-13-4-5-15(23)11-16(13)24/h4-5,9-11,17,30H,2-3,6-8H2,1H3,(H2,25,31)(H,29,32)(H4,26,27,28)/t17-/m0/s1
InChIKeyOISJAMAHNJLYMQ-KRWDZBQOSA-N
XLogP2.27
TPSA166.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.27
H-Bond Donors ≤ 55
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

5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
5-(diaminomethylideneamino)-2-[[2-[2-(2,4-dichlorophenyl)ethyl-[2-[2-(2,4-dichlorophenyl)ethylamino]acetyl]amino]acetyl]amino]pentanoic acid
CID 58807359
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-chlorobenzamide
CID 10278299
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 141052915
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 90681325
4-(2-amino-2-oxoethoxy)-N-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-methoxybenzamide
CID 95690732
ethyl 2-[2-(2,4-dichlorophenyl)ethoxy]-4-propan-2-yloxybenzoate
CID 91128436
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 67111922

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide (CID 10117577) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide is Cc1c(O)cc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide?
The InChIKey is OISJAMAHNJLYMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27Cl2N5O4/c1-12-18(30)9-14(21(32)29-17(20(25)31)3-2-7-28-22(26)27)10-19(12)33-8-6-13-4-5-15(23)11-16(13)24/h4-5,9-11,17,30H,2-3,6-8H2,1H3,(H2,25,31)(H,29,32)(H4,26,27,28)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide?
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide has a molecular weight of 496.40 g/mol, XLogP of 2.27, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[2-(2,4-dichlorophenyl)ethoxy]-5-hydroxy-4-methylbenzamide is sourced from PubChem (CID 10117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).