(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide

C31H44N4O6S — CID 5479544

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H44N4O6S/c1-31(2,3)33-30(39)26-20-35(42(4,40)41)15-14-34(26)19-24(36)17-23(16-21-10-6-5-7-11-21)29(38)32-28-25-13-9-8-12-22(25)18-27(28)37/h5-13,23-24,26-28,36-37H,14-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24+,26+,27-,28+/m1/s1
InChIKeyFRSDMEGKPBJXDX-GMKPQLIGSA-N
MW600.78 g/mol
LogP1.23
Rot. Bonds10

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide (PubChem CID 5479544) has the molecular formula C31H44N4O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide
PubChem CID5479544
Molecular FormulaC31H44N4O6S
Molecular Weight600.78 g/mol
Exact Mass600.30
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H44N4O6S/c1-31(2,3)33-30(39)26-20-35(42(4,40)41)15-14-34(26)19-24(36)17-23(16-21-10-6-5-7-11-21)29(38)32-28-25-13-9-8-12-22(25)18-27(28)37/h5-13,23-24,26-28,36-37H,14-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24+,26+,27-,28+/m1/s1
InChIKeyFRSDMEGKPBJXDX-GMKPQLIGSA-N
XLogP1.23
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.78
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide (CID 5479544) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is FRSDMEGKPBJXDX-GMKPQLIGSA-N. The full InChI is InChI=1S/C31H44N4O6S/c1-31(2,3)33-30(39)26-20-35(42(4,40)41)15-14-34(26)19-24(36)17-23(16-21-10-6-5-7-11-21)29(38)32-28-25-13-9-8-12-22(25)18-27(28)37/h5-13,23-24,26-28,36-37H,14-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24+,26+,27-,28+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 5479544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).