7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H29N3O7S — CID 70126157

About 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70126157) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70126157
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)CCCC3NC(=O)[C@](C)(N)CC(=O)O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H29N3O7S/c1-27(28,11-21(31)32)26(36)29-18-4-3-5-19-16(18)10-20(38-19)14-8-9-15-22(24(14)37-2)30(13-6-7-13)12-17(23(15)33)25(34)35/h8-10,12-13,18H,3-7,11,28H2,1-2H3,(H,29,36)(H,31,32)(H,34,35)/t18?,27-/m1/s1
• InChIKey: MVEVDPKOVMQRTL-MKAWVKDUSA-N
• XLogP: 3.46
• TPSA: 160.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70126157) is 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NC(=O)[C@](C)(N)CC(=O)O)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MVEVDPKOVMQRTL-MKAWVKDUSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-27(28,11-21(31)32)26(36)29-18-4-3-5-19-16(18)10-20(38-19)14-8-9-15-22(24(14)37-2)30(13-6-7-13)12-17(23(15)33)25(34)35/h8-10,12-13,18H,3-7,11,28H2,1-2H3,(H,29,36)(H,31,32)(H,34,35)/t18?,27-/m1/s1.

What are the key properties of 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70126157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).