tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C39H49N7O9S — CID 118379767

About tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 118379767) has the molecular formula C39H49N7O9S and a molecular weight of 791.93 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 118379767
• Molecular Formula: C39H49N7O9S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.33
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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]2C(=O)N[C@@H]2CNCCNC(=O)OCC2c3ccccc3-c3ccccc32)cs1
• InChI: InChI=1S/C39H49N7O9S/c1-37(2,3)53-33(49)39(7,8)55-46-30(28-21-56-34(43-28)45-36(51)54-38(4,5)6)32(48)44-29-27(42-31(29)47)19-40-17-18-41-35(50)52-20-26-24-15-11-9-13-22(24)23-14-10-12-16-25(23)26/h9-16,21,26-27,29,40H,17-20H2,1-8H3,(H,41,50)(H,42,47)(H,44,48)(H,43,45,51)/b46-30-/t27-,29+/m1/s1
• InChIKey: NHLGHMJBBSOOFG-NBHMILMSSA-N
• XLogP: 4.44
• TPSA: 207.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 118379767) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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]2C(=O)N[C@@H]2CNCCNC(=O)OCC2c3ccccc3-c3ccccc32)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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 NHLGHMJBBSOOFG-NBHMILMSSA-N. The full InChI is InChI=1S/C39H49N7O9S/c1-37(2,3)53-33(49)39(7,8)55-46-30(28-21-56-34(43-28)45-36(51)54-38(4,5)6)32(48)44-29-27(42-31(29)47)19-40-17-18-41-35(50)52-20-26-24-15-11-9-13-22(24)23-14-10-12-16-25(23)26/h9-16,21,26-27,29,40H,17-20H2,1-8H3,(H,41,50)(H,42,47)(H,44,48)(H,43,45,51)/b46-30-/t27-,29+/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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 791.93 g/mol, XLogP of 4.44, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]methyl]-4-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 118379767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).