(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol

C36H38N4O2 — CID 171354419

IUPAC(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
InChIInChI=1S/C36H38N4O2/c41-35(33(37-21-25-11-3-1-4-12-25)19-27-23-39-31-17-9-7-15-29(27)31)36(42)34(38-22-26-13-5-2-6-14-26)20-28-24-40-32-18-10-8-16-30(28)32/h1-18,23-24,33-42H,19-22H2/t33-,34-,35+,36+/m0/s1
InChIKeyBZAHPTZPXFVQDG-CLLHQPRTSA-N
MW558.73 g/mol
LogP5.47
Rot. Bonds13

About (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol

(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol (PubChem CID 171354419) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol
PubChem CID171354419
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1
InChIInChI=1S/C36H38N4O2/c41-35(33(37-21-25-11-3-1-4-12-25)19-27-23-39-31-17-9-7-15-29(27)31)36(42)34(38-22-26-13-5-2-6-14-26)20-28-24-40-32-18-10-8-16-30(28)32/h1-18,23-24,33-42H,19-22H2/t33-,34-,35+,36+/m0/s1
InChIKeyBZAHPTZPXFVQDG-CLLHQPRTSA-N
XLogP5.47
TPSA96.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-(-)-Tryptophanol
CID 6951149
N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide
CID 6102706
Tryptophanol
CID 10684
DC_05
CID 16451230
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
3,3-Di(1H-indol-3-yl)propane-1,2-diol
CID 22019312
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(1H-indol-3-ylmethyl)-1,3-diazepan-2-one
CID 462319
(2,5-Bis[[(benzyloxy)carbonyl]amino]-1,2,5,6-tetradeoxy-1,6-di-1h-indol-3-yl-l-iditol)
CID 15110210
[3-benzyl-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 16191650
1-[1,3-Di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 3713657
(2S,4R,5R)-2-benzhydryl-5-[(1H-indol-5-ylmethyl)-amino]-tetrahydro-pyran-4-ol
CID 11509832
(2R,4S,5S)-2-benzhydryl-5-[(1H-indol-5-ylmethyl)-amino]-tetrahydro-pyran-4-ol
CID 11618477

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol (CID 171354419) is (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol is O[C@@H]([C@H](O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol?
The InChIKey is BZAHPTZPXFVQDG-CLLHQPRTSA-N. The full InChI is InChI=1S/C36H38N4O2/c41-35(33(37-21-25-11-3-1-4-12-25)19-27-23-39-31-17-9-7-15-29(27)31)36(42)34(38-22-26-13-5-2-6-14-26)20-28-24-40-32-18-10-8-16-30(28)32/h1-18,23-24,33-42H,19-22H2/t33-,34-,35+,36+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol?
(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol has a molecular weight of 558.73 g/mol, XLogP of 5.47, 13 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol is sourced from PubChem (CID 171354419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).