(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C37H41N3O5S — CID 15954111

IUPAC(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C37H41N3O5S/c41-33(22-31(20-27-12-4-1-5-13-27)37(43)38-36-34-19-11-10-18-30(34)23-35(36)42)26-40-32(21-28-14-6-2-7-15-28)25-39(46(40,44)45)24-29-16-8-3-9-17-29/h1-19,31-33,35-36,41-42H,20-26H2,(H,38,43)/t31-,32+,33+,35-,36+/m1/s1
InChIKeyWALQPAXBTKJPQQ-HTQIHCHASA-N
MW639.82 g/mol
LogP4.04
Rot. Bonds12

About (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 15954111) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID15954111
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C37H41N3O5S/c41-33(22-31(20-27-12-4-1-5-13-27)37(43)38-36-34-19-11-10-18-30(34)23-35(36)42)26-40-32(21-28-14-6-2-7-15-28)25-39(46(40,44)45)24-29-16-8-3-9-17-29/h1-19,31-33,35-36,41-42H,20-26H2,(H,38,43)/t31-,32+,33+,35-,36+/m1/s1
InChIKeyWALQPAXBTKJPQQ-HTQIHCHASA-N
XLogP4.04
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.82
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 15954111) is (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is WALQPAXBTKJPQQ-HTQIHCHASA-N. The full InChI is InChI=1S/C37H41N3O5S/c41-33(22-31(20-27-12-4-1-5-13-27)37(43)38-36-34-19-11-10-18-30(34)23-35(36)42)26-40-32(21-28-14-6-2-7-15-28)25-39(46(40,44)45)24-29-16-8-3-9-17-29/h1-19,31-33,35-36,41-42H,20-26H2,(H,38,43)/t31-,32+,33+,35-,36+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 639.82 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 15954111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).