(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide

C29H56N6O4 — CID 58537295

IUPAC(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)NC
InChIInChI=1S/C29H56N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27(38)35-24(17-16-21-34-29(31)32)25(36)22-23(28(39)33-2)19-20-26(30)37/h23-24H,3-22H2,1-2H3,(H2,30,37)(H,33,39)(H,35,38)(H4,31,32,34)/t23-,24+/m1/s1
InChIKeyITPRPEAVWSPOEP-RPWUZVMVSA-N
MW552.81 g/mol
LogP3.59
Rot. Bonds26

About (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide

(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide (PubChem CID 58537295) has the molecular formula C29H56N6O4 and a molecular weight of 552.81 g/mol. Its IUPAC name is (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide
PubChem CID58537295
Molecular FormulaC29H56N6O4
Molecular Weight552.81 g/mol
Exact Mass552.44
IUPAC Name(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)NC
InChIInChI=1S/C29H56N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27(38)35-24(17-16-21-34-29(31)32)25(36)22-23(28(39)33-2)19-20-26(30)37/h23-24H,3-22H2,1-2H3,(H2,30,37)(H,33,39)(H,35,38)(H4,31,32,34)/t23-,24+/m1/s1
InChIKeyITPRPEAVWSPOEP-RPWUZVMVSA-N
XLogP3.59
TPSA182.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.81
LogP ≤ 53.59
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

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
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
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
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356
N-[(2S)-1-[[(4S,7R)-7-acetyl-10-amino-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 58537254

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide?
The IUPAC name of (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide (CID 58537295) is (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide.
What is the SMILES notation for (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide?
The canonical SMILES for (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)NC.
What is the InChIKey of (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide?
The InChIKey is ITPRPEAVWSPOEP-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H56N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27(38)35-24(17-16-21-34-29(31)32)25(36)22-23(28(39)33-2)19-20-26(30)37/h23-24H,3-22H2,1-2H3,(H2,30,37)(H,33,39)(H,35,38)(H4,31,32,34)/t23-,24+/m1/s1.
What are the key properties of (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide?
(2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide has a molecular weight of 552.81 g/mol, XLogP of 3.59, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-6-(diaminomethylideneamino)-3-(hexadecanoylamino)-2-oxohexyl]-N-methylpentanediamide is sourced from PubChem (CID 58537295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).