(2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H57N5O10 — CID 10033250

About (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10033250) has the molecular formula C42H57N5O10 and a molecular weight of 791.94 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 10033250
• Molecular Formula: C42H57N5O10
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.41
• IUPAC Name: (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=CC2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C42H57N5O10/c1-42(2,3)44-39(54)31-24-45(21-26-12-9-15-47(22-26)40-36(52)34(50)35(51)37(57-40)41(55)56)16-17-46(31)23-29(48)19-28(18-25-10-5-4-6-11-25)38(53)43-33-30-14-8-7-13-27(30)20-32(33)49/h4-11,13-15,22,28-29,31-37,40,48-52H,12,16-21,23-24H2,1-3H3,(H,43,53)(H,44,54)(H,55,56)/t28-,29+,31+,32-,33+,34+,35+,36-,37+,40?/m1/s1
• InChIKey: HBXSMVAGTZIIKH-AINZDYISSA-N
• XLogP: 0.27
• TPSA: 215.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10033250) is (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=CC2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HBXSMVAGTZIIKH-AINZDYISSA-N. The full InChI is InChI=1S/C42H57N5O10/c1-42(2,3)44-39(54)31-24-45(21-26-12-9-15-47(22-26)40-36(52)34(50)35(51)37(57-40)41(55)56)16-17-46(31)23-29(48)19-28(18-25-10-5-4-6-11-25)38(53)43-33-30-14-8-7-13-27(30)20-32(33)49/h4-11,13-15,22,28-29,31-37,40,48-52H,12,16-21,23-24H2,1-3H3,(H,43,53)(H,44,54)(H,55,56)/t28-,29+,31+,32-,33+,34+,35+,36-,37+,40?/m1/s1.

What are the key properties of (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 791.94 g/mol, XLogP of 0.27, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[3-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10033250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).