3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate

C48H63N5O6 — CID 167686720

IUPAC3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].C[NH+]1CC(CC(=O)c2cccc([C@@H](CCN3CCC(c4cccc(C(=O)O)c4)CC3)NC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)C1
InChIInChI=1S/C43H53N5O4.C5H10O2/c1-43(2,3)34-11-12-35-33(22-34)23-37-38(44-35)24-39(45-37)41(50)46-36(30-8-6-9-31(21-30)40(49)19-27-25-47(4)26-27)15-18-48-16-13-28(14-17-48)29-7-5-10-32(20-29)42(51)52;1-5(2,3)4(6)7/h5-10,20-21,23,27-28,34,36H,11-19,22,24-26H2,1-4H3,(H,46,50)(H,51,52);1-3H3,(H,6,7)/t34-,36+;/m0./s1
InChIKeyWHZTYRDQYMKQTK-UAUXGMARSA-N
MW806.06 g/mol
LogP5.19
Rot. Bonds11

About 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate

3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate (PubChem CID 167686720) has the molecular formula C48H63N5O6 and a molecular weight of 806.06 g/mol. Its IUPAC name is 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate
PubChem CID167686720
Molecular FormulaC48H63N5O6
Molecular Weight806.06 g/mol
Exact Mass805.48
IUPAC Name3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)[O-].C[NH+]1CC(CC(=O)c2cccc([C@@H](CCN3CCC(c4cccc(C(=O)O)c4)CC3)NC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)C1
InChIInChI=1S/C43H53N5O4.C5H10O2/c1-43(2,3)34-11-12-35-33(22-34)23-37-38(44-35)24-39(45-37)41(50)46-36(30-8-6-9-31(21-30)40(49)19-27-25-47(4)26-27)15-18-48-16-13-28(14-17-48)29-7-5-10-32(20-29)42(51)52;1-5(2,3)4(6)7/h5-10,20-21,23,27-28,34,36H,11-19,22,24-26H2,1-4H3,(H,46,50)(H,51,52);1-3H3,(H,6,7)/t34-,36+;/m0./s1
InChIKeyWHZTYRDQYMKQTK-UAUXGMARSA-N
XLogP5.19
TPSA156.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.06
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate with MolForge

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Related Compounds

2,2-dimethylpropanoate;methyl 2-[1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[3-[2-(3-methylcyclobutyl)acetyl]phenyl]-5-oxopentyl]piperidin-4-yl]acetate
CID 167610165
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]pentan-1-one
CID 167559152
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-methoxypiperidin-1-yl)-3-[3-[2-(1-methylazetidin-3-yl)acetyl]phenyl]pentan-1-one
CID 167637808
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[3-(2-piperidin-3-ylacetyl)phenyl]pentan-1-one
CID 167699172
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320323
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320453
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320832
1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
CID 155321028
(7S)-7-tert-butyl-N-[3-(4-hydroxypiperidin-1-yl)-1-[3-(piperidin-3-ylcarbamoyl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320577
(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320449
methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate
CID 171773235
(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-5-(4-hydroxypiperidin-1-yl)-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pentan-1-one
CID 167694118

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate?
The IUPAC name of 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate (CID 167686720) is 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate.
What is the SMILES notation for 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate?
The canonical SMILES for 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate is CC(C)(C)C(=O)[O-].C[NH+]1CC(CC(=O)c2cccc([C@@H](CCN3CCC(c4cccc(C(=O)O)c4)CC3)NC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)c2)C1.
What is the InChIKey of 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate?
The InChIKey is WHZTYRDQYMKQTK-UAUXGMARSA-N. The full InChI is InChI=1S/C43H53N5O4.C5H10O2/c1-43(2,3)34-11-12-35-33(22-34)23-37-38(44-35)24-39(45-37)41(50)46-36(30-8-6-9-31(21-30)40(49)19-27-25-47(4)26-27)15-18-48-16-13-28(14-17-48)29-7-5-10-32(20-29)42(51)52;1-5(2,3)4(6)7/h5-10,20-21,23,27-28,34,36H,11-19,22,24-26H2,1-4H3,(H,46,50)(H,51,52);1-3H3,(H,6,7)/t34-,36+;/m0./s1.
What are the key properties of 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate?
3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate has a molecular weight of 806.06 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-3-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinoline-2-carbonyl]amino]-3-[3-[2-(1-methylazetidin-1-ium-3-yl)acetyl]phenyl]propyl]piperidin-4-yl]benzoic acid;2,2-dimethylpropanoate is sourced from PubChem (CID 167686720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).