ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate

C41H51N5O7 — CID 5482000

About ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate

ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate (PubChem CID 5482000) has the molecular formula C41H51N5O7 and a molecular weight of 725.89 g/mol. Its IUPAC name is ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 5482000
• Molecular Formula: C41H51N5O7
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.38
• IUPAC Name: ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2c1
• InChI: InChI=1S/C41H51N5O7/c1-5-52-40(51)30-18-29-20-32(53-39(29)42-22-30)24-45-15-16-46(34(25-45)38(50)44-41(2,3)4)23-31(47)19-28(17-26-11-7-6-8-12-26)37(49)43-36-33-14-10-9-13-27(33)21-35(36)48/h6-14,18,20,22,28,31,34-36,47-48H,5,15-17,19,21,23-25H2,1-4H3,(H,43,49)(H,44,50)/t28-,31+,34+,35-,36+/m1/s1
• InChIKey: CXDXPJIIEKARJN-BWVGLTGSSA-N
• XLogP: 3.79
• TPSA: 157.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate (CID 5482000) is ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2c1.

What is the InChIKey of ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate?

The InChIKey is CXDXPJIIEKARJN-BWVGLTGSSA-N. The full InChI is InChI=1S/C41H51N5O7/c1-5-52-40(51)30-18-29-20-32(53-39(29)42-22-30)24-45-15-16-46(34(25-45)38(50)44-41(2,3)4)23-31(47)19-28(17-26-11-7-6-8-12-26)37(49)43-36-33-14-10-9-13-27(33)21-35(36)48/h6-14,18,20,22,28,31,34-36,47-48H,5,15-17,19,21,23-25H2,1-4H3,(H,43,49)(H,44,50)/t28-,31+,34+,35-,36+/m1/s1.

What are the key properties of ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate?

ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate has a molecular weight of 725.89 g/mol, XLogP of 3.79, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(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]furo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 5482000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).