6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H30N4O7S — CID 12911861

IUPAC6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cc2c3c(c1)c(=O)c(C(=O)NC(C(=O)NC1C(=O)N4C1SC(C)(C)C4C(=O)O)c1ccccc1)cn3CCC2
InChIInChI=1S/C30H30N4O7S/c1-30(2)24(29(39)40)34-27(38)21(28(34)42-30)32-26(37)20(15-8-5-4-6-9-15)31-25(36)19-14-33-11-7-10-16-12-17(41-3)13-18(22(16)33)23(19)35/h4-6,8-9,12-14,20-21,24,28H,7,10-11H2,1-3H3,(H,31,36)(H,32,37)(H,39,40)
InChIKeyZRCWYTRRIKALGA-UHFFFAOYSA-N
MW590.66 g/mol
LogP2.06
Rot. Bonds7

About 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12911861) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID12911861
Molecular FormulaC30H30N4O7S
Molecular Weight590.66 g/mol
Exact Mass590.18
IUPAC Name6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cc2c3c(c1)c(=O)c(C(=O)NC(C(=O)NC1C(=O)N4C1SC(C)(C)C4C(=O)O)c1ccccc1)cn3CCC2
InChIInChI=1S/C30H30N4O7S/c1-30(2)24(29(39)40)34-27(38)21(28(34)42-30)32-26(37)20(15-8-5-4-6-9-15)31-25(36)19-14-33-11-7-10-16-12-17(41-3)13-18(22(16)33)23(19)35/h4-6,8-9,12-14,20-21,24,28H,7,10-11H2,1-3H3,(H,31,36)(H,32,37)(H,39,40)
InChIKeyZRCWYTRRIKALGA-UHFFFAOYSA-N
XLogP2.06
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54072530
3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911902
3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911897
(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54102663
6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 71466719
(5S)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22808712
(2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54023884
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54549354
3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13243785
(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24847914
(2S,5R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59024672

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12911861) is 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1cc2c3c(c1)c(=O)c(C(=O)NC(C(=O)NC1C(=O)N4C1SC(C)(C)C4C(=O)O)c1ccccc1)cn3CCC2.
What is the InChIKey of 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZRCWYTRRIKALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-30(2)24(29(39)40)34-27(38)21(28(34)42-30)32-26(37)20(15-8-5-4-6-9-15)31-25(36)19-14-33-11-7-10-16-12-17(41-3)13-18(22(16)33)23(19)35/h4-6,8-9,12-14,20-21,24,28H,7,10-11H2,1-3H3,(H,31,36)(H,32,37)(H,39,40).
What are the key properties of 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 590.66 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12911861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).