benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate

C44H59N5O8 — CID 10306048

About benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate

benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate (PubChem CID 10306048) has the molecular formula C44H59N5O8 and a molecular weight of 785.98 g/mol. Its IUPAC name is benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate
• PubChem CID: 10306048
• Molecular Formula: C44H59N5O8
• Molecular Weight: 785.98 g/mol
• Exact Mass: 785.44
• IUPAC Name: benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C44H59N5O8/c1-44(2,3)46-42(53)38-29-49(43(54)57-30-32-9-5-4-6-10-32)18-17-48(38)28-35(50)26-34(41(52)45-40-37-12-8-7-11-33(37)27-39(40)51)25-31-13-15-36(16-14-31)56-24-21-47-19-22-55-23-20-47/h4-16,34-35,38-40,50-51H,17-30H2,1-3H3,(H,45,52)(H,46,53)/t34-,35+,38+,39-,40+/m1/s1
• InChIKey: GQFIPTUMHQAJEX-PUELGGCHSA-N
• XLogP: 3.32
• TPSA: 153.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.98
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate?

The IUPAC name of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate (CID 10306048) is benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate?

The InChIKey is GQFIPTUMHQAJEX-PUELGGCHSA-N. The full InChI is InChI=1S/C44H59N5O8/c1-44(2,3)46-42(53)38-29-49(43(54)57-30-32-9-5-4-6-10-32)18-17-48(38)28-35(50)26-34(41(52)45-40-37-12-8-7-11-33(37)27-39(40)51)25-31-13-15-36(16-14-31)56-24-21-47-19-22-55-23-20-47/h4-16,34-35,38-40,50-51H,17-30H2,1-3H3,(H,45,52)(H,46,53)/t34-,35+,38+,39-,40+/m1/s1.

What are the key properties of benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate?

benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate has a molecular weight of 785.98 g/mol, XLogP of 3.32, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 10306048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).