(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide

C21H43N9O — CID 177396933

IUPAC(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide
SMILESCc1cc(C)n(CCN(CCN)CCCCCCNC(=O)[C@@H](N)CCCN=C(N)N)n1
InChIInChI=1S/C21H43N9O/c1-17-16-18(2)30(28-17)15-14-29(13-9-22)12-6-4-3-5-10-26-20(31)19(23)8-7-11-27-21(24)25/h16,19H,3-15,22-23H2,1-2H3,(H,26,31)(H4,24,25,27)/t19-/m0/s1
InChIKeyGDOSNZXJSYILLX-IBGZPJMESA-N
MW437.64 g/mol
LogP-0.18
Rot. Bonds17

About (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 177396933) has the molecular formula C21H43N9O and a molecular weight of 437.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID177396933
Molecular FormulaC21H43N9O
Molecular Weight437.64 g/mol
Exact Mass437.36
IUPAC Name(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide
SMILESCc1cc(C)n(CCN(CCN)CCCCCCNC(=O)[C@@H](N)CCCN=C(N)N)n1
InChIInChI=1S/C21H43N9O/c1-17-16-18(2)30(28-17)15-14-29(13-9-22)12-6-4-3-5-10-26-20(31)19(23)8-7-11-27-21(24)25/h16,19H,3-15,22-23H2,1-2H3,(H,26,31)(H4,24,25,27)/t19-/m0/s1
InChIKeyGDOSNZXJSYILLX-IBGZPJMESA-N
XLogP-0.18
TPSA166.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate
CID 11181493
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid;hydrochloride
CID 133113849
(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
CID 127031559
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25150051
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpentanamide
CID 114536632
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide (CID 177396933) is (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(C)n(CCN(CCN)CCCCCCNC(=O)[C@@H](N)CCCN=C(N)N)n1.
What is the InChIKey of (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is GDOSNZXJSYILLX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H43N9O/c1-17-16-18(2)30(28-17)15-14-29(13-9-22)12-6-4-3-5-10-26-20(31)19(23)8-7-11-27-21(24)25/h16,19H,3-15,22-23H2,1-2H3,(H,26,31)(H4,24,25,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 437.64 g/mol, XLogP of -0.18, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 177396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).