2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide

C33H33N7O9S — CID 162668624

IUPAC2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide
SMILESCOc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C33H33N7O9S/c1-48-30-26(50-31(39-30)18-11-14-34-22(15-18)37-27(43)17-7-8-17)29(45)36-13-3-2-12-35-24(42)16-49-21-6-4-5-19-25(21)33(47)40(32(19)46)20-9-10-23(41)38-28(20)44/h4-6,11,14-15,17,20H,2-3,7-10,12-13,16H2,1H3,(H,35,42)(H,36,45)(H,34,37,43)(H,38,41,44)
InChIKeyNBMXZZVIVCEUFF-UHFFFAOYSA-N
MW703.73 g/mol
LogP1.67
Rot. Bonds14

About 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide

2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide (PubChem CID 162668624) has the molecular formula C33H33N7O9S and a molecular weight of 703.73 g/mol. Its IUPAC name is 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide
PubChem CID162668624
Molecular FormulaC33H33N7O9S
Molecular Weight703.73 g/mol
Exact Mass703.21
IUPAC Name2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide
SMILESCOc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C33H33N7O9S/c1-48-30-26(50-31(39-30)18-11-14-34-22(15-18)37-27(43)17-7-8-17)29(45)36-13-3-2-12-35-24(42)16-49-21-6-4-5-19-25(21)33(47)40(32(19)46)20-9-10-23(41)38-28(20)44/h4-6,11,14-15,17,20H,2-3,7-10,12-13,16H2,1H3,(H,35,42)(H,36,45)(H,34,37,43)(H,38,41,44)
InChIKeyNBMXZZVIVCEUFF-UHFFFAOYSA-N
XLogP1.67
TPSA215.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.73
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide (CID 162668624) is 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide is COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide?
The InChIKey is NBMXZZVIVCEUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O9S/c1-48-30-26(50-31(39-30)18-11-14-34-22(15-18)37-27(43)17-7-8-17)29(45)36-13-3-2-12-35-24(42)16-49-21-6-4-5-19-25(21)33(47)40(32(19)46)20-9-10-23(41)38-28(20)44/h4-6,11,14-15,17,20H,2-3,7-10,12-13,16H2,1H3,(H,35,42)(H,36,45)(H,34,37,43)(H,38,41,44).
What are the key properties of 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide?
2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide has a molecular weight of 703.73 g/mol, XLogP of 1.67, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-methoxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).