2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C28H32N6O7S2 — CID 148512559

About 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 148512559) has the molecular formula C28H32N6O7S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 148512559
• Molecular Formula: C28H32N6O7S2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=NC(C(=O)O)CS3)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C28H32N6O7S2/c1-13(7-20(36)16(9-21(29)37)30-14(2)35)3-4-19-24-15(28(5-6-28)33-25(24)39)8-23(38)34(19)10-22-31-17(11-42-22)26-32-18(12-43-26)27(40)41/h8,11,13,16,18H,3-7,9-10,12H2,1-2H3,(H2,29,37)(H,30,35)(H,33,39)(H,40,41)/t13-,16+,18?/m0/s1
• InChIKey: MMUILCSXGZLKMI-NHSXVPOTSA-N
• XLogP: 0.94
• TPSA: 202.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 148512559) is 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=NC(C(=O)O)CS3)cs1)C1(CC1)NC2=O.

What is the InChIKey of 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is MMUILCSXGZLKMI-NHSXVPOTSA-N. The full InChI is InChI=1S/C28H32N6O7S2/c1-13(7-20(36)16(9-21(29)37)30-14(2)35)3-4-19-24-15(28(5-6-28)33-25(24)39)8-23(38)34(19)10-22-31-17(11-42-22)26-32-18(12-43-26)27(40)41/h8,11,13,16,18H,3-7,9-10,12H2,1-2H3,(H2,29,37)(H,30,35)(H,33,39)(H,40,41)/t13-,16+,18?/m0/s1.

What are the key properties of 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 628.73 g/mol, XLogP of 0.94, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(3S,6R)-6-acetamido-8-amino-3-methyl-5,8-dioxooctyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 148512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).