1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one

C31H60N4O2 — CID 44592922

IUPAC1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C31H60N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-30(36)34-23-18-27(19-24-34)28-20-25-35(26-21-28)31(37)29(33)16-14-15-22-32/h27-29H,2-26,32-33H2,1H3/t29-/m0/s1
InChIKeyKRRZMAAAXZIFIA-LJAQVGFWSA-N
MW520.85 g/mol
LogP6.01
Rot. Bonds19

About 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one

1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one (PubChem CID 44592922) has the molecular formula C31H60N4O2 and a molecular weight of 520.85 g/mol. Its IUPAC name is 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
PubChem CID44592922
Molecular FormulaC31H60N4O2
Molecular Weight520.85 g/mol
Exact Mass520.47
IUPAC Name1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C31H60N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-30(36)34-23-18-27(19-24-34)28-20-25-35(26-21-28)31(37)29(33)16-14-15-22-32/h27-29H,2-26,32-33H2,1H3/t29-/m0/s1
InChIKeyKRRZMAAAXZIFIA-LJAQVGFWSA-N
XLogP6.01
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one (CID 44592922) is 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1.
What is the InChIKey of 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is KRRZMAAAXZIFIA-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H60N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-30(36)34-23-18-27(19-24-34)28-20-25-35(26-21-28)31(37)29(33)16-14-15-22-32/h27-29H,2-26,32-33H2,1H3/t29-/m0/s1.
What are the key properties of 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one?
1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 520.85 g/mol, XLogP of 6.01, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2S)-2,6-diaminohexanoyl]piperidin-4-yl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 44592922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).