tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

C27H34N6O6S2 — CID 137452563

IUPACtert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(NC(=O)/C=C4/CC[C@H](C)N4C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C27H34N6O6S2/c1-15-6-7-16(33(15)25(38)39-26(2,3)4)10-21(36)32-27(8-9-27)19(34)11-20(35)29-12-22-30-18(14-40-22)24-31-17(13-41-24)23(37)28-5/h10,13-15H,6-9,11-12H2,1-5H3,(H,28,37)(H,29,35)(H,32,36)/b16-10-/t15-/m0/s1
InChIKeyYEFBFLAOCQETLP-HEUOVEHFSA-N
MW602.74 g/mol
LogP3.15
Rot. Bonds9

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

tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (PubChem CID 137452563) has the molecular formula C27H34N6O6S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
PubChem CID137452563
Molecular FormulaC27H34N6O6S2
Molecular Weight602.74 g/mol
Exact Mass602.20
IUPAC Nametert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(NC(=O)/C=C4/CC[C@H](C)N4C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C27H34N6O6S2/c1-15-6-7-16(33(15)25(38)39-26(2,3)4)10-21(36)32-27(8-9-27)19(34)11-20(35)29-12-22-30-18(14-40-22)24-31-17(13-41-24)23(37)28-5/h10,13-15H,6-9,11-12H2,1-5H3,(H,28,37)(H,29,35)(H,32,36)/b16-10-/t15-/m0/s1
InChIKeyYEFBFLAOCQETLP-HEUOVEHFSA-N
XLogP3.15
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.15
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 tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (CID 137452563) is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is CNC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(NC(=O)/C=C4/CC[C@H](C)N4C(=O)OC(C)(C)C)CC3)n2)n1.
What is the InChIKey of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?
The InChIKey is YEFBFLAOCQETLP-HEUOVEHFSA-N. The full InChI is InChI=1S/C27H34N6O6S2/c1-15-6-7-16(33(15)25(38)39-26(2,3)4)10-21(36)32-27(8-9-27)19(34)11-20(35)29-12-22-30-18(14-40-22)24-31-17(13-41-24)23(37)28-5/h10,13-15H,6-9,11-12H2,1-5H3,(H,28,37)(H,29,35)(H,32,36)/b16-10-/t15-/m0/s1.
What are the key properties of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?
tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate has a molecular weight of 602.74 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137452563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).