(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine

C27H34N2 — CID 10992685

IUPAC(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine
SMILESCC(C)[C@@H]([C@H](CN)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H34N2/c1-22(2)27(26(19-28)18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21,28H2,1-2H3/t26-,27-/m0/s1
InChIKeyIEPALVHSIDRJIN-SVBPBHIXSA-N
MW386.58 g/mol
LogP5.53
Rot. Bonds10

About (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine

(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine (PubChem CID 10992685) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine.

Molecular Properties

Compound Name(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine
PubChem CID10992685
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine
SMILESCC(C)[C@@H]([C@H](CN)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H34N2/c1-22(2)27(26(19-28)18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21,28H2,1-2H3/t26-,27-/m0/s1
InChIKeyIEPALVHSIDRJIN-SVBPBHIXSA-N
XLogP5.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine?
The IUPAC name of (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine (CID 10992685) is (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine.
What is the SMILES notation for (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine?
The canonical SMILES for (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine is CC(C)[C@@H]([C@H](CN)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine?
The InChIKey is IEPALVHSIDRJIN-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34N2/c1-22(2)27(26(19-28)18-23-12-6-3-7-13-23)29(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21,28H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine?
(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine has a molecular weight of 386.58 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine is sourced from PubChem (CID 10992685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).