(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

C28H53N7O2 — CID 24978578

IUPAC(2S,3S)-2-[4-(5-aminopentyl)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(CCCCCN)nn1
InChIInChI=1S/C28H53N7O2/c1-3-24(2)27(35-23-25(32-33-35)15-11-10-13-17-29)28(37)31-18-14-9-7-5-4-6-8-12-16-26(36)34-21-19-30-20-22-34/h23-24,27,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,27-/m0/s1
InChIKeyBLOLLGHWSASITE-IGKIAQTJSA-N
MW519.78 g/mol
LogP3.60
Rot. Bonds20

About (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (PubChem CID 24978578) has the molecular formula C28H53N7O2 and a molecular weight of 519.78 g/mol. Its IUPAC name is (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
PubChem CID24978578
Molecular FormulaC28H53N7O2
Molecular Weight519.78 g/mol
Exact Mass519.43
IUPAC Name(2S,3S)-2-[4-(5-aminopentyl)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(CCCCCN)nn1
InChIInChI=1S/C28H53N7O2/c1-3-24(2)27(35-23-25(32-33-35)15-11-10-13-17-29)28(37)31-18-14-9-7-5-4-6-8-12-16-26(36)34-21-19-30-20-22-34/h23-24,27,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,27-/m0/s1
InChIKeyBLOLLGHWSASITE-IGKIAQTJSA-N
XLogP3.60
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The IUPAC name of (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (CID 24978578) is (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[4-(5-aminopentyl)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(CCCCCN)nn1.
What is the InChIKey of (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
The InChIKey is BLOLLGHWSASITE-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H53N7O2/c1-3-24(2)27(35-23-25(32-33-35)15-11-10-13-17-29)28(37)31-18-14-9-7-5-4-6-8-12-16-26(36)34-21-19-30-20-22-34/h23-24,27,30H,3-22,29H2,1-2H3,(H,31,37)/t24-,27-/m0/s1.
What are the key properties of (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?
(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide has a molecular weight of 519.78 g/mol, XLogP of 3.60, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide is sourced from PubChem (CID 24978578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).