tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C35H47N5O10S — CID 155179438

About tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 155179438) has the molecular formula C35H47N5O10S and a molecular weight of 729.85 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 155179438
• Molecular Formula: C35H47N5O10S
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.30
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@H]2CN(/C(=C/c3ccc(CO)cc3)C(=O)OC(C)(C)C)C2=O)cs1
• InChI: InChI=1S/C35H47N5O10S/c1-32(2,3)47-28(44)24(16-20-12-14-21(18-41)15-13-20)40-17-22(27(40)43)36-26(42)25(39-50-35(10,11)29(45)48-33(4,5)6)23-19-51-30(37-23)38-31(46)49-34(7,8)9/h12-16,19,22,41H,17-18H2,1-11H3,(H,36,42)(H,37,38,46)/b24-16+,39-25-/t22-/m0/s1
• InChIKey: MDJQGTFCCGNTTQ-IUTWOGLOSA-N
• XLogP: 4.53
• TPSA: 195.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 155179438) is tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@H]2CN(/C(=C/c3ccc(CO)cc3)C(=O)OC(C)(C)C)C2=O)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is MDJQGTFCCGNTTQ-IUTWOGLOSA-N. The full InChI is InChI=1S/C35H47N5O10S/c1-32(2,3)47-28(44)24(16-20-12-14-21(18-41)15-13-20)40-17-22(27(40)43)36-26(42)25(39-50-35(10,11)29(45)48-33(4,5)6)23-19-51-30(37-23)38-31(46)49-34(7,8)9/h12-16,19,22,41H,17-18H2,1-11H3,(H,36,42)(H,37,38,46)/b24-16+,39-25-/t22-/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 729.85 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 155179438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).