N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

C42H84N10O4 — CID 102585613

IUPACN-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC
InChIInChI=1S/C42H84N10O4/c1-3-5-7-9-13-17-21-29-37(53)51-35(27-25-33-49-41(43)44)39(55)47-31-23-19-15-11-12-16-20-24-32-48-40(56)36(28-26-34-50-42(45)46)52-38(54)30-22-18-14-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50)/t35-,36-/m0/s1
InChIKeyCRVYZFABYLGLAH-ZPGRZCPFSA-N
MW793.20 g/mol
LogP5.70
Rot. Bonds39

About N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide

N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (PubChem CID 102585613) has the molecular formula C42H84N10O4 and a molecular weight of 793.20 g/mol. Its IUPAC name is N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
PubChem CID102585613
Molecular FormulaC42H84N10O4
Molecular Weight793.20 g/mol
Exact Mass792.67
IUPAC NameN-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC
InChIInChI=1S/C42H84N10O4/c1-3-5-7-9-13-17-21-29-37(53)51-35(27-25-33-49-41(43)44)39(55)47-31-23-19-15-11-12-16-20-24-32-48-40(56)36(28-26-34-50-42(45)46)52-38(54)30-22-18-14-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50)/t35-,36-/m0/s1
InChIKeyCRVYZFABYLGLAH-ZPGRZCPFSA-N
XLogP5.70
TPSA245.20 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.20
LogP ≤ 55.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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)-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-[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]dodecanamide
CID 87306993
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
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The IUPAC name of N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide (CID 102585613) is N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC.
What is the InChIKey of N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
The InChIKey is CRVYZFABYLGLAH-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H84N10O4/c1-3-5-7-9-13-17-21-29-37(53)51-35(27-25-33-49-41(43)44)39(55)47-31-23-19-15-11-12-16-20-24-32-48-40(56)36(28-26-34-50-42(45)46)52-38(54)30-22-18-14-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50)/t35-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide?
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide has a molecular weight of 793.20 g/mol, XLogP of 5.70, 39 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide is sourced from PubChem (CID 102585613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).