(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

C28H53N9O2 — CID 24978584

IUPAC(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1
InChIInChI=1S/C28H53N9O2/c1-3-23(2)26(37-22-24(34-35-37)14-11-13-17-33-28(29)30)27(39)32-16-12-9-7-5-4-6-8-10-15-25(38)36-20-18-31-19-21-36/h22-23,26,31H,3-21H2,1-2H3,(H,32,39)(H4,29,30,33)/t23-,26-/m0/s1
InChIKeyOBZCRLPKILOMQY-OZXSUGGESA-N
MW547.79 g/mol
LogP2.52
Rot. Bonds20

About (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (PubChem CID 24978584) has the molecular formula C28H53N9O2 and a molecular weight of 547.79 g/mol. Its IUPAC name is (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
PubChem CID24978584
Molecular FormulaC28H53N9O2
Molecular Weight547.79 g/mol
Exact Mass547.43
IUPAC Name(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1
InChIInChI=1S/C28H53N9O2/c1-3-23(2)26(37-22-24(34-35-37)14-11-13-17-33-28(29)30)27(39)32-16-12-9-7-5-4-6-8-10-15-25(38)36-20-18-31-19-21-36/h22-23,26,31H,3-21H2,1-2H3,(H,32,39)(H4,29,30,33)/t23-,26-/m0/s1
InChIKeyOBZCRLPKILOMQY-OZXSUGGESA-N
XLogP2.52
TPSA156.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The IUPAC name of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (CID 24978584) is (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide is CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1.
What is the InChIKey of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The InChIKey is OBZCRLPKILOMQY-OZXSUGGESA-N. The full InChI is InChI=1S/C28H53N9O2/c1-3-23(2)26(37-22-24(34-35-37)14-11-13-17-33-28(29)30)27(39)32-16-12-9-7-5-4-6-8-10-15-25(38)36-20-18-31-19-21-36/h22-23,26,31H,3-21H2,1-2H3,(H,32,39)(H4,29,30,33)/t23-,26-/m0/s1.
What are the key properties of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide has a molecular weight of 547.79 g/mol, XLogP of 2.52, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide is sourced from PubChem (CID 24978584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).