tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate

C40H55N7O8S2 — CID 87194005

About tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 87194005) has the molecular formula C40H55N7O8S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 87194005
• Molecular Formula: C40H55N7O8S2
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.36
• IUPAC Name: tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCCN3C(=O)OC(C)(C)C)S(=O)(=O)c3ccc(/C=N\O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C40H55N7O8S2/c1-27(2)36(47-20-19-44(38(47)50)23-31-26-56-28(3)42-31)37(49)43-34(21-29-11-8-7-9-12-29)35(48)25-45(57(53,54)33-16-14-30(15-17-33)22-41-52)24-32-13-10-18-46(32)39(51)55-40(4,5)6/h7-9,11-12,14-17,22,26-27,32,34-36,48,52H,10,13,18-21,23-25H2,1-6H3,(H,43,49)/b41-22-/t32?,34-,35+,36-/m0/s1
• InChIKey: MUWKKTXGCMTCLQ-MGOGCKNSSA-N
• XLogP: 4.70
• TPSA: 185.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate (CID 87194005) is tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCCN3C(=O)OC(C)(C)C)S(=O)(=O)c3ccc(/C=N\O)cc3)C(C)C)C2=O)cs1.

What is the InChIKey of tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is MUWKKTXGCMTCLQ-MGOGCKNSSA-N. The full InChI is InChI=1S/C40H55N7O8S2/c1-27(2)36(47-20-19-44(38(47)50)23-31-26-56-28(3)42-31)37(49)43-34(21-29-11-8-7-9-12-29)35(48)25-45(57(53,54)33-16-14-30(15-17-33)22-41-52)24-32-13-10-18-46(32)39(51)55-40(4,5)6/h7-9,11-12,14-17,22,26-27,32,34-36,48,52H,10,13,18-21,23-25H2,1-6H3,(H,43,49)/b41-22-/t32?,34-,35+,36-/m0/s1.

What are the key properties of tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 826.06 g/mol, XLogP of 4.70, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-[(Z)-hydroxyiminomethyl]phenyl]sulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).