(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide

C19H40N6O2 — CID 171639863

IUPAC(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide
SMILESCC(C)CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(C)C
InChIInChI=1S/C19H40N6O2/c1-14(2)8-5-6-11-23-18(27)16(9-7-12-24-19(20)21)25-17(26)10-13-22-15(3)4/h14-16,22H,5-13H2,1-4H3,(H,23,27)(H,25,26)(H4,20,21,24)/t16-/m1/s1
InChIKeyPZAFJQWFSSSPSR-MRXNPFEDSA-N
MW384.57 g/mol
LogP0.86
Rot. Bonds15

About (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide (PubChem CID 171639863) has the molecular formula C19H40N6O2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide
PubChem CID171639863
Molecular FormulaC19H40N6O2
Molecular Weight384.57 g/mol
Exact Mass384.32
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide
SMILESCC(C)CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(C)C
InChIInChI=1S/C19H40N6O2/c1-14(2)8-5-6-11-23-18(27)16(9-7-12-24-19(20)21)25-17(26)10-13-22-15(3)4/h14-16,22H,5-13H2,1-4H3,(H,23,27)(H,25,26)(H4,20,21,24)/t16-/m1/s1
InChIKeyPZAFJQWFSSSPSR-MRXNPFEDSA-N
XLogP0.86
TPSA134.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 50.86
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

N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
(2S)-2-[5-[[(2S)-6-amino-2-[5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoylamino]hexanoyl]amino]pentanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 16748482

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide (CID 171639863) is (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide is CC(C)CCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCNC(C)C.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide?
The InChIKey is PZAFJQWFSSSPSR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H40N6O2/c1-14(2)8-5-6-11-23-18(27)16(9-7-12-24-19(20)21)25-17(26)10-13-22-15(3)4/h14-16,22H,5-13H2,1-4H3,(H,23,27)(H,25,26)(H4,20,21,24)/t16-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide?
(2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide has a molecular weight of 384.57 g/mol, XLogP of 0.86, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-(5-methylhexyl)-2-[3-(propan-2-ylamino)propanoylamino]pentanamide is sourced from PubChem (CID 171639863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).