(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine

C31H51N3 — CID 24792594

IUPAC(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine
SMILESCNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H51N3/c1-32-22-29(17-24-8-4-2-5-9-24)34-23-30(18-25-10-6-3-7-11-25)33-13-12-31-19-26-14-27(20-31)16-28(15-26)21-31/h3,6-7,10-11,24,26-30,32-34H,2,4-5,8-9,12-23H2,1H3/t26?,27?,28?,29-,30-,31?/m0/s1
InChIKeyGQKCBYFGTYNZCM-XGGBRTKESA-N
MW465.77 g/mol
LogP5.94
Rot. Bonds13

About (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine

(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine (PubChem CID 24792594) has the molecular formula C31H51N3 and a molecular weight of 465.77 g/mol. Its IUPAC name is (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine
PubChem CID24792594
Molecular FormulaC31H51N3
Molecular Weight465.77 g/mol
Exact Mass465.41
IUPAC Name(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine
SMILESCNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H51N3/c1-32-22-29(17-24-8-4-2-5-9-24)34-23-30(18-25-10-6-3-7-11-25)33-13-12-31-19-26-14-27(20-31)16-28(15-26)21-31/h3,6-7,10-11,24,26-30,32-34H,2,4-5,8-9,12-23H2,1H3/t26?,27?,28?,29-,30-,31?/m0/s1
InChIKeyGQKCBYFGTYNZCM-XGGBRTKESA-N
XLogP5.94
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.77
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine (CID 24792594) is (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine is CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine?
The InChIKey is GQKCBYFGTYNZCM-XGGBRTKESA-N. The full InChI is InChI=1S/C31H51N3/c1-32-22-29(17-24-8-4-2-5-9-24)34-23-30(18-25-10-6-3-7-11-25)33-13-12-31-19-26-14-27(20-31)16-28(15-26)21-31/h3,6-7,10-11,24,26-30,32-34H,2,4-5,8-9,12-23H2,1H3/t26?,27?,28?,29-,30-,31?/m0/s1.
What are the key properties of (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine?
(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine has a molecular weight of 465.77 g/mol, XLogP of 5.94, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 24792594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).