2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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

C27H31N7O7S2 — CID 137452545

IUPAC2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=NC(C(=O)O)CS3)cs1)C1(CC1)NC2=O
InChIInChI=1S/C27H31N7O7S2/c1-12(29-23(38)15(8-19(28)36)30-13(2)35)3-4-18-22-14(27(5-6-27)33-24(22)39)7-21(37)34(18)9-20-31-16(10-42-20)25-32-17(11-43-25)26(40)41/h7,10,12,15,17H,3-6,8-9,11H2,1-2H3,(H2,28,36)(H,29,38)(H,30,35)(H,33,39)(H,40,41)/t12-,15+,17?/m0/s1
InChIKeyHHCWSUFFNZVUGF-AJAMINHISA-N
MW629.72 g/mol
LogP-0.15
Rot. Bonds12

About 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 137452545) has the molecular formula C27H31N7O7S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 Name2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 CID137452545
Molecular FormulaC27H31N7O7S2
Molecular Weight629.72 g/mol
Exact Mass629.17
IUPAC Name2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C3=NC(C(=O)O)CS3)cs1)C1(CC1)NC2=O
InChIInChI=1S/C27H31N7O7S2/c1-12(29-23(38)15(8-19(28)36)30-13(2)35)3-4-18-22-14(27(5-6-27)33-24(22)39)7-21(37)34(18)9-20-31-16(10-42-20)25-32-17(11-43-25)26(40)41/h7,10,12,15,17H,3-6,8-9,11H2,1-2H3,(H2,28,36)(H,29,38)(H,30,35)(H,33,39)(H,40,41)/t12-,15+,17?/m0/s1
InChIKeyHHCWSUFFNZVUGF-AJAMINHISA-N
XLogP-0.15
TPSA214.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 137452545) is 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)N[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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 HHCWSUFFNZVUGF-AJAMINHISA-N. The full InChI is InChI=1S/C27H31N7O7S2/c1-12(29-23(38)15(8-19(28)36)30-13(2)35)3-4-18-22-14(27(5-6-27)33-24(22)39)7-21(37)34(18)9-20-31-16(10-42-20)25-32-17(11-43-25)26(40)41/h7,10,12,15,17H,3-6,8-9,11H2,1-2H3,(H2,28,36)(H,29,38)(H,30,35)(H,33,39)(H,40,41)/t12-,15+,17?/m0/s1.
What are the key properties of 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 629.72 g/mol, XLogP of -0.15, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3S)-3-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]butyl]-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 137452545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).