2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide

C25H30N6O3S3 — CID 138705897

IUPAC2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide
SMILESCSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C25H30N6O3S3/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)34)10-20(32)31(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(33)27-8-3-9-35-2/h10,12-14H,3-9,11,26H2,1-2H3,(H,27,33)(H,30,34)/t14-/m0/s1
InChIKeyNHGBXYNVVPMSJC-AWEZNQCLSA-N
MW558.76 g/mol
LogP2.97
Rot. Bonds11

About 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide

2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 138705897) has the molecular formula C25H30N6O3S3 and a molecular weight of 558.76 g/mol. Its IUPAC name is 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID138705897
Molecular FormulaC25H30N6O3S3
Molecular Weight558.76 g/mol
Exact Mass558.15
IUPAC Name2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide
SMILESCSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C25H30N6O3S3/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)34)10-20(32)31(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(33)27-8-3-9-35-2/h10,12-14H,3-9,11,26H2,1-2H3,(H,27,33)(H,30,34)/t14-/m0/s1
InChIKeyNHGBXYNVVPMSJC-AWEZNQCLSA-N
XLogP2.97
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.76
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide (CID 138705897) is 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide is CSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.
What is the InChIKey of 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NHGBXYNVVPMSJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H30N6O3S3/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)34)10-20(32)31(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(33)27-8-3-9-35-2/h10,12-14H,3-9,11,26H2,1-2H3,(H,27,33)(H,30,34)/t14-/m0/s1.
What are the key properties of 2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide?
2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 558.76 g/mol, XLogP of 2.97, 11 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-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138705897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).