octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C32H63N5O4 — CID 139812042

IUPACoctadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C32H63N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41-31(40)28(22-21-23-35-32(33)34)37-30(39)29(25-26(2)3)36-27(4)38/h26,28-29H,5-25H2,1-4H3,(H,36,38)(H,37,39)(H4,33,34,35)/t28-,29-/m0/s1
InChIKeyARSAKPDNYXXDOB-VMPREFPWSA-N
MW581.89 g/mol
LogP5.88
Rot. Bonds27

About octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate

octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 139812042) has the molecular formula C32H63N5O4 and a molecular weight of 581.89 g/mol. Its IUPAC name is octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
PubChem CID139812042
Molecular FormulaC32H63N5O4
Molecular Weight581.89 g/mol
Exact Mass581.49
IUPAC Nameoctadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C32H63N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41-31(40)28(22-21-23-35-32(33)34)37-30(39)29(25-26(2)3)36-27(4)38/h26,28-29H,5-25H2,1-4H3,(H,36,38)(H,37,39)(H4,33,34,35)/t28-,29-/m0/s1
InChIKeyARSAKPDNYXXDOB-VMPREFPWSA-N
XLogP5.88
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 55.88
H-Bond Donors ≤ 54
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

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
19-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]oxynonadecanoic acid
CID 59741811
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 139812042) is octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is ARSAKPDNYXXDOB-VMPREFPWSA-N. The full InChI is InChI=1S/C32H63N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41-31(40)28(22-21-23-35-32(33)34)37-30(39)29(25-26(2)3)36-27(4)38/h26,28-29H,5-25H2,1-4H3,(H,36,38)(H,37,39)(H4,33,34,35)/t28-,29-/m0/s1.
What are the key properties of octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 581.89 g/mol, XLogP of 5.88, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 139812042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).