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

C38H46N2OS — CID 11548747

IUPAC(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine
SMILESc1ccc(CNC[C@H](SC2CCCCC2)[C@H](COCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C38H46N2OS/c1-6-16-32(17-7-1)26-39-27-38(42-36-24-14-5-15-25-36)37(31-41-30-35-22-12-4-13-23-35)40(28-33-18-8-2-9-19-33)29-34-20-10-3-11-21-34/h1-4,6-13,16-23,36-39H,5,14-15,24-31H2/t37-,38-/m0/s1
InChIKeyVCZSQXBFYCEBDS-UWXQCODUSA-N
MW578.87 g/mol
LogP8.50
Rot. Bonds16

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

(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine (PubChem CID 11548747) has the molecular formula C38H46N2OS and a molecular weight of 578.87 g/mol. Its IUPAC name is (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine.

Molecular Properties

Compound Name(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine
PubChem CID11548747
Molecular FormulaC38H46N2OS
Molecular Weight578.87 g/mol
Exact Mass578.33
IUPAC Name(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine
SMILESc1ccc(CNC[C@H](SC2CCCCC2)[C@H](COCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C38H46N2OS/c1-6-16-32(17-7-1)26-39-27-38(42-36-24-14-5-15-25-36)37(31-41-30-35-22-12-4-13-23-35)40(28-33-18-8-2-9-19-33)29-34-20-10-3-11-21-34/h1-4,6-13,16-23,36-39H,5,14-15,24-31H2/t37-,38-/m0/s1
InChIKeyVCZSQXBFYCEBDS-UWXQCODUSA-N
XLogP8.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine with MolForge

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Related Compounds

(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
(2R)-1-(dicyclohexylamino)-3-phenylmethoxypropan-2-ol
CID 798688
(1R,2S)-1-cyclohexyl-2-(diethylamino)-3-phenylmethoxypropan-1-ol
CID 10381299
1-(cyclopentyloxyamino)-3-phenylmethoxypropan-2-ol
CID 83229084
(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 10993642
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
2-(benzylamino)-1-cyclohexylethanol
CID 14342015
benzene;N-benzylcyclohexanamine
CID 142622843
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
1-cyclopentyl-2-phenylmethoxyethanamine;hydrochloride
CID 67701372

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine?
The IUPAC name of (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine (CID 11548747) is (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine.
What is the SMILES notation for (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine?
The canonical SMILES for (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine is c1ccc(CNC[C@H](SC2CCCCC2)[C@H](COCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine?
The InChIKey is VCZSQXBFYCEBDS-UWXQCODUSA-N. The full InChI is InChI=1S/C38H46N2OS/c1-6-16-32(17-7-1)26-39-27-38(42-36-24-14-5-15-25-36)37(31-41-30-35-22-12-4-13-23-35)40(28-33-18-8-2-9-19-33)29-34-20-10-3-11-21-34/h1-4,6-13,16-23,36-39H,5,14-15,24-31H2/t37-,38-/m0/s1.
What are the key properties of (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine?
(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine has a molecular weight of 578.87 g/mol, XLogP of 8.50, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine is sourced from PubChem (CID 11548747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).