(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane

C67H90N8O21 — CID 162021293

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane (PubChem CID 162021293) has the molecular formula C67H90N8O21 and a molecular weight of 1343.49 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane
• PubChem CID: 162021293
• Molecular Formula: C67H90N8O21
• Molecular Weight: 1343.49 g/mol
• Exact Mass: 1342.62
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane
• SMILES: C.Cc1cn(O)c(C(=O)CCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O.Cc1cn(O)c(CCC(=O)CN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O.Cc1coc(CCC(=O)CN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O
• InChI: InChI=1S/2C22H29N3O7.C22H28N2O7.CH4/c1-11-8-24(32)14(7-17(11)28)5-6-15(27)9-23(4)10-16-12(2)19-18(13(3)26)21(29)25(19)20(16)22(30)31;1-11-9-24(32)15(8-17(11)28)16(27)6-5-7-23(4)10-14-12(2)19-18(13(3)26)21(29)25(19)20(14)22(30)31;1-11-10-31-15(7-17(11)27)6-5-14(26)8-23(4)9-16-12(2)19-18(13(3)25)21(28)24(19)20(16)22(29)30;/h7-8,12-13,18-19,26,32H,5-6,9-10H2,1-4H3,(H,30,31);8-9,12-13,18-19,26,32H,5-7,10H2,1-4H3,(H,30,31);7,10,12-13,18-19,25H,5-6,8-9H2,1-4H3,(H,29,30);1H4/t3*12-,13+,18+,19+;/m000./s1
• InChIKey: YUUAAOPVAYXXOC-JDTVEPEXSA-N
• XLogP: 1.72
• TPSA: 409.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane (CID 162021293) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane is C.Cc1cn(O)c(C(=O)CCCN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O.Cc1cn(O)c(CCC(=O)CN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O.Cc1coc(CCC(=O)CN(C)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc1=O.

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

The InChIKey is YUUAAOPVAYXXOC-JDTVEPEXSA-N. The full InChI is InChI=1S/2C22H29N3O7.C22H28N2O7.CH4/c1-11-8-24(32)14(7-17(11)28)5-6-15(27)9-23(4)10-16-12(2)19-18(13(3)26)21(29)25(19)20(16)22(30)31;1-11-9-24(32)15(8-17(11)28)16(27)6-5-7-23(4)10-14-12(2)19-18(13(3)26)21(29)25(19)20(14)22(30)31;1-11-10-31-15(7-17(11)27)6-5-14(26)8-23(4)9-16-12(2)19-18(13(3)25)21(28)24(19)20(16)22(29)30;/h7-8,12-13,18-19,26,32H,5-6,9-10H2,1-4H3,(H,30,31);8-9,12-13,18-19,26,32H,5-7,10H2,1-4H3,(H,30,31);7,10,12-13,18-19,25H,5-6,8-9H2,1-4H3,(H,29,30);1H4/t3*12-,13+,18+,19+;/m000./s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane has a molecular weight of 1343.49 g/mol, XLogP of 1.72, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-2-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[[4-(1-hydroxy-5-methyl-4-oxo-2-pyridinyl)-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[methyl-[4-(5-methyl-4-oxopyran-2-yl)-2-oxobutyl]amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane is sourced from PubChem (CID 162021293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).