tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

C31H43N7O6S2 — CID 137452551

IUPACtert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N7O6S2/c1-19-8-9-20(38(19)29(43)44-30(2,3)4)14-25(41)36-31(10-11-31)23(39)15-24(40)33-16-26-34-22(18-45-26)28-35-21(17-46-28)27(42)32-12-7-13-37(5)6/h14,17-19H,7-13,15-16H2,1-6H3,(H,32,42)(H,33,40)(H,36,41)/b20-14-/t19-/m0/s1
InChIKeyMFGOBSKDRKXULV-QIYXJHPLSA-N
MW673.86 g/mol
LogP3.48
Rot. Bonds13

About tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 137452551) has the molecular formula C31H43N7O6S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID137452551
Molecular FormulaC31H43N7O6S2
Molecular Weight673.86 g/mol
Exact Mass673.27
IUPAC Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N7O6S2/c1-19-8-9-20(38(19)29(43)44-30(2,3)4)14-25(41)36-31(10-11-31)23(39)15-24(40)33-16-26-34-22(18-45-26)28-35-21(17-46-28)27(42)32-12-7-13-37(5)6/h14,17-19H,7-13,15-16H2,1-6H3,(H,32,42)(H,33,40)(H,36,41)/b20-14-/t19-/m0/s1
InChIKeyMFGOBSKDRKXULV-QIYXJHPLSA-N
XLogP3.48
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 137452551) is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is MFGOBSKDRKXULV-QIYXJHPLSA-N. The full InChI is InChI=1S/C31H43N7O6S2/c1-19-8-9-20(38(19)29(43)44-30(2,3)4)14-25(41)36-31(10-11-31)23(39)15-24(40)33-16-26-34-22(18-45-26)28-35-21(17-46-28)27(42)32-12-7-13-37(5)6/h14,17-19H,7-13,15-16H2,1-6H3,(H,32,42)(H,33,40)(H,36,41)/b20-14-/t19-/m0/s1.
What are the key properties of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 673.86 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137452551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).