[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate

C30H40N2O6 — CID 139615734

About [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate

[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate (PubChem CID 139615734) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate
• PubChem CID: 139615734
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)O[C@H]1CCOC1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C30H40N2O6/c1-19(2)14-25(31-30(36)38-23-12-13-37-18-23)26(33)17-22(15-20-8-4-3-5-9-20)29(35)32-28-24-11-7-6-10-21(24)16-27(28)34/h3-11,19,22-23,25-28,33-34H,12-18H2,1-2H3,(H,31,36)(H,32,35)/t22-,23+,25+,26+,27-,28+/m1/s1
• InChIKey: JXAPOTLWZVDLMR-VZPCWAAESA-N
• XLogP: 3.30
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate (CID 139615734) is [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate is CC(C)C[C@H](NC(=O)O[C@H]1CCOC1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate?

The InChIKey is JXAPOTLWZVDLMR-VZPCWAAESA-N. The full InChI is InChI=1S/C30H40N2O6/c1-19(2)14-25(31-30(36)38-23-12-13-37-18-23)26(33)17-22(15-20-8-4-3-5-9-20)29(35)32-28-24-11-7-6-10-21(24)16-27(28)34/h3-11,19,22-23,25-28,33-34H,12-18H2,1-2H3,(H,31,36)(H,32,35)/t22-,23+,25+,26+,27-,28+/m1/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 3.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate is sourced from PubChem (CID 139615734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).