2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C26H29N5O6S2 — CID 137452548

IUPAC2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N5O6S2/c1-13(27-24(36)37-25(2,3)4)5-6-17-20-14(26(7-8-26)30-21(20)33)9-19(32)31(17)10-18-28-15(11-38-18)22-29-16(12-39-22)23(34)35/h9,11-13H,5-8,10H2,1-4H3,(H,27,36)(H,30,33)(H,34,35)/t13-/m0/s1
InChIKeyBPPYSAVXXUARBD-ZDUSSCGKSA-N
MW571.68 g/mol
LogP3.75
Rot. Bonds8

About 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452548) has the molecular formula C26H29N5O6S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452548
Molecular FormulaC26H29N5O6S2
Molecular Weight571.68 g/mol
Exact Mass571.16
IUPAC Name2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N5O6S2/c1-13(27-24(36)37-25(2,3)4)5-6-17-20-14(26(7-8-26)30-21(20)33)9-19(32)31(17)10-18-28-15(11-38-18)22-29-16(12-39-22)23(34)35/h9,11-13H,5-8,10H2,1-4H3,(H,27,36)(H,30,33)(H,34,35)/t13-/m0/s1
InChIKeyBPPYSAVXXUARBD-ZDUSSCGKSA-N
XLogP3.75
TPSA152.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452548) is 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is C[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BPPYSAVXXUARBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H29N5O6S2/c1-13(27-24(36)37-25(2,3)4)5-6-17-20-14(26(7-8-26)30-21(20)33)9-19(32)31(17)10-18-28-15(11-38-18)22-29-16(12-39-22)23(34)35/h9,11-13H,5-8,10H2,1-4H3,(H,27,36)(H,30,33)(H,34,35)/t13-/m0/s1.
What are the key properties of 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).