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

C30H34N2O5S — CID 118334911

IUPAC(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-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)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H34N2O5S/c33-25(19-31-38(36,37)26-14-13-21-10-6-11-22(21)17-26)16-24(15-20-7-2-1-3-8-20)30(35)32-29-27-12-5-4-9-23(27)18-28(29)34/h1-5,7-9,12-14,17,24-25,28-29,31,33-34H,6,10-11,15-16,18-19H2,(H,32,35)/t24-,25+,28-,29+/m1/s1
InChIKeyZMLFCKSGZUYTOS-BVIJCPSYSA-N
MW534.68 g/mol
LogP2.84
Rot. Bonds10

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

(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 118334911) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID118334911
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Name(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-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)CNS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H34N2O5S/c33-25(19-31-38(36,37)26-14-13-21-10-6-11-22(21)17-26)16-24(15-20-7-2-1-3-8-20)30(35)32-29-27-12-5-4-9-23(27)18-28(29)34/h1-5,7-9,12-14,17,24-25,28-29,31,33-34H,6,10-11,15-16,18-19H2,(H,32,35)/t24-,25+,28-,29+/m1/s1
InChIKeyZMLFCKSGZUYTOS-BVIJCPSYSA-N
XLogP2.84
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-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-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 118334911) is (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-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-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-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)CNS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is ZMLFCKSGZUYTOS-BVIJCPSYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c33-25(19-31-38(36,37)26-14-13-21-10-6-11-22(21)17-26)16-24(15-20-7-2-1-3-8-20)30(35)32-29-27-12-5-4-9-23(27)18-28(29)34/h1-5,7-9,12-14,17,24-25,28-29,31,33-34H,6,10-11,15-16,18-19H2,(H,32,35)/t24-,25+,28-,29+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 534.68 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 118334911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).