(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide

C33H67N5O — CID 44592921

IUPAC(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide
SMILESCCCCCCCCCCCCCCCN1CCC(C2CCN(CCNC(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C33H67N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-37-25-18-30(19-26-37)31-20-27-38(28-21-31)29-23-36-33(39)32(35)17-14-15-22-34/h30-32H,2-29,34-35H2,1H3,(H,36,39)/t32-/m0/s1
InChIKeyZIDBGXWPDMSITJ-YTTGMZPUSA-N
MW549.93 g/mol
LogP6.07
Rot. Bonds23

About (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide (PubChem CID 44592921) has the molecular formula C33H67N5O and a molecular weight of 549.93 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide
PubChem CID44592921
Molecular FormulaC33H67N5O
Molecular Weight549.93 g/mol
Exact Mass549.53
IUPAC Name(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide
SMILESCCCCCCCCCCCCCCCN1CCC(C2CCN(CCNC(=O)[C@@H](N)CCCCN)CC2)CC1
InChIInChI=1S/C33H67N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-37-25-18-30(19-26-37)31-20-27-38(28-21-31)29-23-36-33(39)32(35)17-14-15-22-34/h30-32H,2-29,34-35H2,1H3,(H,36,39)/t32-/m0/s1
InChIKeyZIDBGXWPDMSITJ-YTTGMZPUSA-N
XLogP6.07
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide (CID 44592921) is (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide is CCCCCCCCCCCCCCCN1CCC(C2CCN(CCNC(=O)[C@@H](N)CCCCN)CC2)CC1.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide?
The InChIKey is ZIDBGXWPDMSITJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H67N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-37-25-18-30(19-26-37)31-20-27-38(28-21-31)29-23-36-33(39)32(35)17-14-15-22-34/h30-32H,2-29,34-35H2,1H3,(H,36,39)/t32-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide has a molecular weight of 549.93 g/mol, XLogP of 6.07, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[4-(1-pentadecylpiperidin-4-yl)piperidin-1-yl]ethyl]hexanamide is sourced from PubChem (CID 44592921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).