(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

C33H38N4O3 — CID 46936303

IUPAC(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
SMILESNc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1
InChIKeyXGWVVCFTECTRQS-YDPTYEFTSA-N
MW538.69 g/mol
LogP3.39
Rot. Bonds8

About (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol (PubChem CID 46936303) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol.

Molecular Properties

Compound Name(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
PubChem CID46936303
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
SMILESNc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1
InChIKeyXGWVVCFTECTRQS-YDPTYEFTSA-N
XLogP3.39
TPSA119.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol?
The IUPAC name of (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol (CID 46936303) is (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol.
What is the SMILES notation for (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol?
The canonical SMILES for (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol is Nc1cccc(CN2C(O)N(Cc3cccc(N)c3)[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol?
The InChIKey is XGWVVCFTECTRQS-YDPTYEFTSA-N. The full InChI is InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1.
What are the key properties of (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol?
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol has a molecular weight of 538.69 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol is sourced from PubChem (CID 46936303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).