[4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid

C51H66N12O4 — CID 87869869

About [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid

[4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 87869869) has the molecular formula C51H66N12O4 and a molecular weight of 911.17 g/mol. Its IUPAC name is [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 87869869
• Molecular Formula: C51H66N12O4
• Molecular Weight: 911.17 g/mol
• Exact Mass: 910.53
• IUPAC Name: [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid
• SMILES: CN(Cc1nc2cccc(N3CC[C@@H](N(C(=O)O)C(C)(C)CC(O)c4c(CN(C)[C@H]5CCCc6cccnc65)nc5cccc(N6CC[C@@H](N)C6)n45)C3)n2c1CO)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C51H66N12O4/c1-51(2,27-42(65)49-38(31-58(4)40-16-6-12-34-14-10-24-54-48(34)40)56-44-18-8-20-46(62(44)49)59-25-21-35(52)28-59)63(50(66)67)36-22-26-60(29-36)45-19-7-17-43-55-37(41(32-64)61(43)45)30-57(3)39-15-5-11-33-13-9-23-53-47(33)39/h7-10,13-14,17-20,23-24,35-36,39-40,42,64-65H,5-6,11-12,15-16,21-22,25-32,52H2,1-4H3,(H,66,67)/t35-,36-,39+,40+,42?/m1/s1
• InChIKey: ABMYGDQFZAVIES-IVSUJRCESA-N
• XLogP: 6.28
• TPSA: 180.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.17
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid (CID 87869869) is [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid is CN(Cc1nc2cccc(N3CC[C@@H](N(C(=O)O)C(C)(C)CC(O)c4c(CN(C)[C@H]5CCCc6cccnc65)nc5cccc(N6CC[C@@H](N)C6)n45)C3)n2c1CO)[C@H]1CCCc2cccnc21.

What is the InChIKey of [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is ABMYGDQFZAVIES-IVSUJRCESA-N. The full InChI is InChI=1S/C51H66N12O4/c1-51(2,27-42(65)49-38(31-58(4)40-16-6-12-34-14-10-24-54-48(34)40)56-44-18-8-20-46(62(44)49)59-25-21-35(52)28-59)63(50(66)67)36-22-26-60(29-36)45-19-7-17-43-55-37(41(32-64)61(43)45)30-57(3)39-15-5-11-33-13-9-23-53-47(33)39/h7-10,13-14,17-20,23-24,35-36,39-40,42,64-65H,5-6,11-12,15-16,21-22,25-32,52H2,1-4H3,(H,66,67)/t35-,36-,39+,40+,42?/m1/s1.

What are the key properties of [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid?

[4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 911.17 g/mol, XLogP of 6.28, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(3R)-3-aminopyrrolidin-1-yl]-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]-4-hydroxy-2-methylbutan-2-yl]-[(3R)-1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87869869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).