3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C34H41N5O5S — CID 23405991

About 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 23405991) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 23405991
• Molecular Formula: C34H41N5O5S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.28
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• SMILES: CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)N[C@H](CO)Cc4ccccc4)cc3)CC2)nc2sc(C(=O)O)c(N)c12
• InChI: InChI=1S/C34H41N5O5S/c1-2-6-24-18-28(38-33-29(24)30(35)31(45-33)34(43)44)39-15-13-25(14-16-39)36-19-27(41)22-9-11-23(12-10-22)32(42)37-26(20-40)17-21-7-4-3-5-8-21/h3-5,7-12,18,25-27,36,40-41H,2,6,13-17,19-20,35H2,1H3,(H,37,42)(H,43,44)/t26-,27?/m0/s1
• InChIKey: MMYAHQJVSSDQBD-QBHOUYDASA-N
• XLogP: 4.15
• TPSA: 161.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 23405991) is 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)N[C@H](CO)Cc4ccccc4)cc3)CC2)nc2sc(C(=O)O)c(N)c12.

What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is MMYAHQJVSSDQBD-QBHOUYDASA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-2-6-24-18-28(38-33-29(24)30(35)31(45-33)34(43)44)39-15-13-25(14-16-39)36-19-27(41)22-9-11-23(12-10-22)32(42)37-26(20-40)17-21-7-4-3-5-8-21/h3-5,7-12,18,25-27,36,40-41H,2,6,13-17,19-20,35H2,1H3,(H,37,42)(H,43,44)/t26-,27?/m0/s1.

What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 631.80 g/mol, XLogP of 4.15, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 23405991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).