2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C26H31N5O7S2 — CID 137452549

IUPAC2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N5O7S2/c1-14-5-6-15(31(14)24(37)38-25(2,3)4)9-20(34)30-26(7-8-26)18(32)10-19(33)27-11-21-28-16(12-39-21)22-29-17(13-40-22)23(35)36/h9,12-14H,5-8,10-11H2,1-4H3,(H,27,33)(H,30,34)(H,35,36)/b15-9-/t14-/m0/s1
InChIKeyJHWDOTQCZUDEOY-BUYRESAOSA-N
MW589.70 g/mol
LogP3.49
Rot. Bonds9

About 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452549) has the molecular formula C26H31N5O7S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452549
Molecular FormulaC26H31N5O7S2
Molecular Weight589.70 g/mol
Exact Mass589.17
IUPAC Name2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N5O7S2/c1-14-5-6-15(31(14)24(37)38-25(2,3)4)9-20(34)30-26(7-8-26)18(32)10-19(33)27-11-21-28-16(12-39-21)22-29-17(13-40-22)23(35)36/h9,12-14H,5-8,10-11H2,1-4H3,(H,27,33)(H,30,34)(H,35,36)/b15-9-/t14-/m0/s1
InChIKeyJHWDOTQCZUDEOY-BUYRESAOSA-N
XLogP3.49
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452549) is 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JHWDOTQCZUDEOY-BUYRESAOSA-N. The full InChI is InChI=1S/C26H31N5O7S2/c1-14-5-6-15(31(14)24(37)38-25(2,3)4)9-20(34)30-26(7-8-26)18(32)10-19(33)27-11-21-28-16(12-39-21)22-29-17(13-40-22)23(35)36/h9,12-14H,5-8,10-11H2,1-4H3,(H,27,33)(H,30,34)(H,35,36)/b15-9-/t14-/m0/s1.
What are the key properties of 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 589.70 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).