methyl 6-[[(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]pyridine-2-carboxylate

C38H49N5O6 — CID 71199286

About methyl 6-[[(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]pyridine-2-carboxylate

methyl 6-[[(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]pyridine-2-carboxylate (PubChem CID 71199286) has the molecular formula C38H49N5O6 and a molecular weight of 671.84 g/mol. Its IUPAC name is methyl 6-[[(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]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(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]pyridine-2-carboxylate
• PubChem CID: 71199286
• Molecular Formula: C38H49N5O6
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.37
• IUPAC Name: methyl 6-[[(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]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H49N5O6/c1-38(2,3)41-36(47)32-24-42(22-28-14-10-16-31(39-28)37(48)49-4)17-18-43(32)23-29(44)20-27(19-25-11-6-5-7-12-25)35(46)40-34-30-15-9-8-13-26(30)21-33(34)45/h5-16,27,29,32-34,44-45H,17-24H2,1-4H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/m1/s1
• InChIKey: CKGGUKPBFLUIFL-OUHNBOTBSA-N
• XLogP: 2.65
• TPSA: 144.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(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]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[(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]pyridine-2-carboxylate (CID 71199286) is methyl 6-[[(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]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[(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]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[(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]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)n1.

What is the InChIKey of methyl 6-[[(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]pyridine-2-carboxylate?

The InChIKey is CKGGUKPBFLUIFL-OUHNBOTBSA-N. The full InChI is InChI=1S/C38H49N5O6/c1-38(2,3)41-36(47)32-24-42(22-28-14-10-16-31(39-28)37(48)49-4)17-18-43(32)23-29(44)20-27(19-25-11-6-5-7-12-25)35(46)40-34-30-15-9-8-13-26(30)21-33(34)45/h5-16,27,29,32-34,44-45H,17-24H2,1-4H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/m1/s1.

What are the key properties of methyl 6-[[(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]pyridine-2-carboxylate?

methyl 6-[[(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]pyridine-2-carboxylate has a molecular weight of 671.84 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(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]pyridine-2-carboxylate is sourced from PubChem (CID 71199286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).