2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C27H33N5O7S2 — CID 137452681

IUPAC2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)O)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33N5O7S2/c1-14(28-25(38)39-26(2,3)4)6-7-18(33)21-15(27(8-9-27)31-22(21)35)10-20(34)32(5)11-19-29-16(12-40-19)23-30-17(13-41-23)24(36)37/h12-14H,6-11H2,1-5H3,(H,28,38)(H,31,35)(H,36,37)/t14-/m0/s1
InChIKeyGOGSVWOQPMLUNT-AWEZNQCLSA-N
MW603.72 g/mol
LogP3.53
Rot. Bonds11

About 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452681) has the molecular formula C27H33N5O7S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452681
Molecular FormulaC27H33N5O7S2
Molecular Weight603.72 g/mol
Exact Mass603.18
IUPAC Name2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)O)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33N5O7S2/c1-14(28-25(38)39-26(2,3)4)6-7-18(33)21-15(27(8-9-27)31-22(21)35)10-20(34)32(5)11-19-29-16(12-40-19)23-30-17(13-41-23)24(36)37/h12-14H,6-11H2,1-5H3,(H,28,38)(H,31,35)(H,36,37)/t14-/m0/s1
InChIKeyGOGSVWOQPMLUNT-AWEZNQCLSA-N
XLogP3.53
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]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-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452681) is 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is C[C@@H](CCC(=O)C1=C(CC(=O)N(C)Cc2nc(-c3nc(C(=O)O)cs3)cs2)C2(CC2)NC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GOGSVWOQPMLUNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H33N5O7S2/c1-14(28-25(38)39-26(2,3)4)6-7-18(33)21-15(27(8-9-27)31-22(21)35)10-20(34)32(5)11-19-29-16(12-40-19)23-30-17(13-41-23)24(36)37/h12-14H,6-11H2,1-5H3,(H,28,38)(H,31,35)(H,36,37)/t14-/m0/s1.
What are the key properties of 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[2-[6-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).