(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride

C52H77Cl3N10O6 — CID 157156261

IUPAC(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride
SMILESCl.Cl.NC(=O)[C@@H](N)CO.NC(=O)[C@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C26H37N5O3.C23H30ClN3O.C3H8N2O2.2ClH/c27-24(33)22(16-32)29-25-26(34)31(23-11-7-6-10-21(23)28-25)20-14-18-12-13-19(15-20)30(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;4-2(1-6)3(5)7;;/h6-7,10-11,17-20,22,32H,1-5,8-9,12-16H2,(H2,27,33)(H,28,29);6-7,10-11,16-19H,1-5,8-9,12-15H2;2,6H,1,4H2,(H2,5,7);2*1H/t18-,19+,20?,22-;17-,18+,19?;2-;;/m0.0../s1
InChIKeySPJGPJHOBUTJOB-XVBXUDKWSA-N
MW1044.61 g/mol
LogP6.90
Rot. Bonds10

About (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride

(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride (PubChem CID 157156261) has the molecular formula C52H77Cl3N10O6 and a molecular weight of 1044.61 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride
PubChem CID157156261
Molecular FormulaC52H77Cl3N10O6
Molecular Weight1044.61 g/mol
Exact Mass1042.51
IUPAC Name(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride
SMILESCl.Cl.NC(=O)[C@@H](N)CO.NC(=O)[C@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C26H37N5O3.C23H30ClN3O.C3H8N2O2.2ClH/c27-24(33)22(16-32)29-25-26(34)31(23-11-7-6-10-21(23)28-25)20-14-18-12-13-19(15-20)30(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;4-2(1-6)3(5)7;;/h6-7,10-11,17-20,22,32H,1-5,8-9,12-16H2,(H2,27,33)(H,28,29);6-7,10-11,16-19H,1-5,8-9,12-15H2;2,6H,1,4H2,(H2,5,7);2*1H/t18-,19+,20?,22-;17-,18+,19?;2-;;/m0.0../s1
InChIKeySPJGPJHOBUTJOB-XVBXUDKWSA-N
XLogP6.90
TPSA240.95 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001044.61
LogP ≤ 56.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride (CID 157156261) is (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride is Cl.Cl.NC(=O)[C@@H](N)CO.NC(=O)[C@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride?
The InChIKey is SPJGPJHOBUTJOB-XVBXUDKWSA-N. The full InChI is InChI=1S/C26H37N5O3.C23H30ClN3O.C3H8N2O2.2ClH/c27-24(33)22(16-32)29-25-26(34)31(23-11-7-6-10-21(23)28-25)20-14-18-12-13-19(15-20)30(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;4-2(1-6)3(5)7;;/h6-7,10-11,17-20,22,32H,1-5,8-9,12-16H2,(H2,27,33)(H,28,29);6-7,10-11,16-19H,1-5,8-9,12-15H2;2,6H,1,4H2,(H2,5,7);2*1H/t18-,19+,20?,22-;17-,18+,19?;2-;;/m0.0../s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride?
(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride has a molecular weight of 1044.61 g/mol, XLogP of 6.90, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride is sourced from PubChem (CID 157156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).