(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride

C19H31Cl2N5O2 — CID 88731474

IUPAC(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(Cc1cccc(Cl)c1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C19H30ClN5O2.ClH/c1-13(2)9-17(21)18(27)25(11-14-5-3-6-15(20)10-14)16(12-26)7-4-8-24-19(22)23;/h3,5-6,10,12-13,16-17H,4,7-9,11,21H2,1-2H3,(H4,22,23,24);1H/t16-,17-;/m0./s1
InChIKeyYVRCCEBOZBIHNI-QJHJCNPRSA-N
MW432.40 g/mol
LogP2.08
Rot. Bonds11

About (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride (PubChem CID 88731474) has the molecular formula C19H31Cl2N5O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
PubChem CID88731474
Molecular FormulaC19H31Cl2N5O2
Molecular Weight432.40 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(Cc1cccc(Cl)c1)[C@H](C=O)CCCN=C(N)N.Cl
InChIInChI=1S/C19H30ClN5O2.ClH/c1-13(2)9-17(21)18(27)25(11-14-5-3-6-15(20)10-14)16(12-26)7-4-8-24-19(22)23;/h3,5-6,10,12-13,16-17H,4,7-9,11,21H2,1-2H3,(H4,22,23,24);1H/t16-,17-;/m0./s1
InChIKeyYVRCCEBOZBIHNI-QJHJCNPRSA-N
XLogP2.08
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide;hydrochloride
CID 88731396
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 61163352
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-(2-hydroxyphenyl)acetyl]-4-methylpentanamide;hydrochloride
CID 88731301
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-naphthalen-1-ylsulfonylpentanamide;hydrochloride
CID 88731029
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-[2-(4-nitrophenyl)acetyl]pentanamide
CID 54439233
3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
CID 64896697
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanediamide
CID 54871050
2-chloro-N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)acetamide
CID 39372981
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride (CID 88731474) is (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N(Cc1cccc(Cl)c1)[C@H](C=O)CCCN=C(N)N.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride?
The InChIKey is YVRCCEBOZBIHNI-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H30ClN5O2.ClH/c1-13(2)9-17(21)18(27)25(11-14-5-3-6-15(20)10-14)16(12-26)7-4-8-24-19(22)23;/h3,5-6,10,12-13,16-17H,4,7-9,11,21H2,1-2H3,(H4,22,23,24);1H/t16-,17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride has a molecular weight of 432.40 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 88731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).