(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one

C31H62N4O — CID 44592906

IUPAC(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one
SMILESCCCCCCCCCCCCCCCN1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C31H62N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-34-24-18-28(19-25-34)29-20-26-35(27-21-29)31(36)30(33)17-14-15-22-32/h28-30H,2-27,32-33H2,1H3/t30-/m0/s1
InChIKeyUNAKRBUBVZABQS-PMERELPUSA-N
MW506.86 g/mol
LogP6.48
Rot. Bonds20

About (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one

(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one (PubChem CID 44592906) has the molecular formula C31H62N4O and a molecular weight of 506.86 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one
PubChem CID44592906
Molecular FormulaC31H62N4O
Molecular Weight506.86 g/mol
Exact Mass506.49
IUPAC Name(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one
SMILESCCCCCCCCCCCCCCCN1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C31H62N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-34-24-18-28(19-25-34)29-20-26-35(27-21-29)31(36)30(33)17-14-15-22-32/h28-30H,2-27,32-33H2,1H3/t30-/m0/s1
InChIKeyUNAKRBUBVZABQS-PMERELPUSA-N
XLogP6.48
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 56.48
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 (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one (CID 44592906) is (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one is CCCCCCCCCCCCCCCN1CCC(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)CC1.
What is the InChIKey of (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one?
The InChIKey is UNAKRBUBVZABQS-PMERELPUSA-N. The full InChI is InChI=1S/C31H62N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-34-24-18-28(19-25-34)29-20-26-35(27-21-29)31(36)30(33)17-14-15-22-32/h28-30H,2-27,32-33H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one?
(2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one has a molecular weight of 506.86 g/mol, XLogP of 6.48, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 44592906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).