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

C50H99N19O8 — CID 59741811

IUPAC19-[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
SMILESCC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)OCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H99N19O8/c1-35(23-18-29-61-46(51)52)41(72)66-36(24-19-30-62-47(53)54)42(73)67-37(25-20-31-63-48(55)56)43(74)68-38(26-21-32-64-49(57)58)44(75)69-39(27-22-33-65-50(59)60)45(76)77-34-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-40(70)71/h35-39H,2-34H2,1H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,71)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)
InChIKeyHKJNZNYOQRONQZ-UHFFFAOYSA-N
MW1094.47 g/mol
LogP0.09
Rot. Bonds48

About 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

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 (PubChem CID 59741811) has the molecular formula C50H99N19O8 and a molecular weight of 1094.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID59741811
Molecular FormulaC50H99N19O8
Molecular Weight1094.47 g/mol
Exact Mass1093.79
IUPAC Name19-[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
SMILESCC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)OCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H99N19O8/c1-35(23-18-29-61-46(51)52)41(72)66-36(24-19-30-62-47(53)54)42(73)67-37(25-20-31-63-48(55)56)43(74)68-38(26-21-32-64-49(57)58)44(75)69-39(27-22-33-65-50(59)60)45(76)77-34-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-40(70)71/h35-39H,2-34H2,1H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,71)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65)
InChIKeyHKJNZNYOQRONQZ-UHFFFAOYSA-N
XLogP0.09
TPSA502.00 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.47
LogP ≤ 50.09
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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Related Compounds

5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
CID 158215657
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 139812042
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18233081
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145453572
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18218344
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11636434
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145456126
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)OCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is HKJNZNYOQRONQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99N19O8/c1-35(23-18-29-61-46(51)52)41(72)66-36(24-19-30-62-47(53)54)42(73)67-37(25-20-31-63-48(55)56)43(74)68-38(26-21-32-64-49(57)58)44(75)69-39(27-22-33-65-50(59)60)45(76)77-34-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-28-40(70)71/h35-39H,2-34H2,1H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,71)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)(H4,59,60,65).
What are the key properties of 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?
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 has a molecular weight of 1094.47 g/mol, XLogP of 0.09, 48 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59741811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).