(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid

C93H123N15O15 — CID 172959193

IUPAC(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid
SMILESCC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(C)C(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O
InChIInChI=1S/C32H43N5O5.C31H41N5O5.C30H39N5O5/c1-18(2)29(30(33)38)42-35-28(32(40)41)27-31(39)37(26-12-4-3-11-25(26)34-27)24-16-21-9-6-10-22(17-24)36(21)23-14-19-7-5-8-20(13-19)15-23;1-31(2,30(32)40)41-34-27(29(38)39)26-28(37)36(25-12-4-3-11-24(25)33-26)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;1-17(28(31)36)40-33-27(30(38)39)26-29(37)35(25-11-3-2-10-24(25)32-26)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-4-7-19(12-18)14-22/h3-4,11-12,18-24,29H,5-10,13-17H2,1-2H3,(H2,33,38)(H,40,41);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,40)(H,38,39);2-3,10-11,17-23H,4-9,12-16H2,1H3,(H2,31,36)(H,38,39)/b35-28-;34-27-;33-27-/t19?,20?,21-,22+,23?,24?,29?;18?,19?,20-,21+,22?,23?;17?,18?,19?,20-,21+,22?,23?
InChIKeyLBFZJOJWNLUSMR-HUTYXPLCSA-N
MW1691.10 g/mol
LogP11.83
Rot. Bonds22

About (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid

(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid (PubChem CID 172959193) has the molecular formula C93H123N15O15 and a molecular weight of 1691.10 g/mol. Its IUPAC name is (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid
PubChem CID172959193
Molecular FormulaC93H123N15O15
Molecular Weight1691.10 g/mol
Exact Mass1689.93
IUPAC Name(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid
SMILESCC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(C)C(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O
InChIInChI=1S/C32H43N5O5.C31H41N5O5.C30H39N5O5/c1-18(2)29(30(33)38)42-35-28(32(40)41)27-31(39)37(26-12-4-3-11-25(26)34-27)24-16-21-9-6-10-22(17-24)36(21)23-14-19-7-5-8-20(13-19)15-23;1-31(2,30(32)40)41-34-27(29(38)39)26-28(37)36(25-12-4-3-11-24(25)33-26)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;1-17(28(31)36)40-33-27(30(38)39)26-29(37)35(25-11-3-2-10-24(25)32-26)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-4-7-19(12-18)14-22/h3-4,11-12,18-24,29H,5-10,13-17H2,1-2H3,(H2,33,38)(H,40,41);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,40)(H,38,39);2-3,10-11,17-23H,4-9,12-16H2,1H3,(H2,31,36)(H,38,39)/b35-28-;34-27-;33-27-/t19?,20?,21-,22+,23?,24?,29?;18?,19?,20-,21+,22?,23?;17?,18?,19?,20-,21+,22?,23?
InChIKeyLBFZJOJWNLUSMR-HUTYXPLCSA-N
XLogP11.83
TPSA420.33 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.10
LogP ≤ 511.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?
The IUPAC name of (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid (CID 172959193) is (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid.
What is the SMILES notation for (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?
The canonical SMILES for (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid is CC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(C)C(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.CC(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O)C(N)=O.
What is the InChIKey of (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?
The InChIKey is LBFZJOJWNLUSMR-HUTYXPLCSA-N. The full InChI is InChI=1S/C32H43N5O5.C31H41N5O5.C30H39N5O5/c1-18(2)29(30(33)38)42-35-28(32(40)41)27-31(39)37(26-12-4-3-11-25(26)34-27)24-16-21-9-6-10-22(17-24)36(21)23-14-19-7-5-8-20(13-19)15-23;1-31(2,30(32)40)41-34-27(29(38)39)26-28(37)36(25-12-4-3-11-24(25)33-26)23-16-20-9-6-10-21(17-23)35(20)22-14-18-7-5-8-19(13-18)15-22;1-17(28(31)36)40-33-27(30(38)39)26-29(37)35(25-11-3-2-10-24(25)32-26)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-4-7-19(12-18)14-22/h3-4,11-12,18-24,29H,5-10,13-17H2,1-2H3,(H2,33,38)(H,40,41);3-4,11-12,18-23H,5-10,13-17H2,1-2H3,(H2,32,40)(H,38,39);2-3,10-11,17-23H,4-9,12-16H2,1H3,(H2,31,36)(H,38,39)/b35-28-;34-27-;33-27-/t19?,20?,21-,22+,23?,24?,29?;18?,19?,20-,21+,22?,23?;17?,18?,19?,20-,21+,22?,23?.
What are the key properties of (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?
(2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid has a molecular weight of 1691.10 g/mol, XLogP of 11.83, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-amino-3-methyl-1-oxobutan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid;(2Z)-2-(1-amino-1-oxopropan-2-yl)oxyimino-2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid is sourced from PubChem (CID 172959193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).