(4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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

C31H38N6O7S2 — CID 161067253

About (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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

(4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 161067253) has the molecular formula C31H38N6O7S2 and a molecular weight of 670.81 g/mol. Its IUPAC name is (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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: (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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: 161067253
• Molecular Formula: C31H38N6O7S2
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.22
• IUPAC Name: (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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: CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=N[C@H](C(=O)O)CS3)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C31H38N6O7S2/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-28(27)42)11-26(41)37(21)13-25-34-19(14-45-25)29-35-20(15-46-29)30(43)44/h11,14,16,18,20H,3-10,12-13,15H2,1-2H3,(H2,32,39)(H,33,40)(H,36,42)(H,43,44)/t16-,18+,20-/m0/s1
• InChIKey: UQKYEFRBPBIDFB-HQRMLTQVSA-N
• XLogP: 2.11
• TPSA: 202.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 161067253) is (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=N[C@H](C(=O)O)CS3)cs1)C1(CC1)NC2=O.

What is the InChIKey of (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 UQKYEFRBPBIDFB-HQRMLTQVSA-N. The full InChI is InChI=1S/C31H38N6O7S2/c1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-28(27)42)11-26(41)37(21)13-25-34-19(14-45-25)29-35-20(15-46-29)30(43)44/h11,14,16,18,20H,3-10,12-13,15H2,1-2H3,(H2,32,39)(H,33,40)(H,36,42)(H,43,44)/t16-,18+,20-/m0/s1.

What are the key properties of (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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?

(4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 670.81 g/mol, XLogP of 2.11, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-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 161067253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).