tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate

C36H33Cl2N9O5 — CID 67211839

About tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate (PubChem CID 67211839) has the molecular formula C36H33Cl2N9O5 and a molecular weight of 742.62 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate
• PubChem CID: 67211839
• Molecular Formula: C36H33Cl2N9O5
• Molecular Weight: 742.62 g/mol
• Exact Mass: 741.20
• IUPAC Name: tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C36H33Cl2N9O5/c1-36(2,3)52-35(50)46-19-23(26-7-5-6-8-29(26)46)18-27(33-42-31(32(38)43-33)21-9-13-25(14-10-21)40-34(49)51-4)41-30(48)16-11-22-17-24(37)12-15-28(22)47-20-39-44-45-47/h5-17,19-20,27H,18H2,1-4H3,(H,40,49)(H,41,48)(H,42,43)/t27-/m0/s1
• InChIKey: WOAINUIRQUYYQY-MHZLTWQESA-N
• XLogP: 7.39
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.62
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate (CID 67211839) is tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate?

The InChIKey is WOAINUIRQUYYQY-MHZLTWQESA-N. The full InChI is InChI=1S/C36H33Cl2N9O5/c1-36(2,3)52-35(50)46-19-23(26-7-5-6-8-29(26)46)18-27(33-42-31(32(38)43-33)21-9-13-25(14-10-21)40-34(49)51-4)41-30(48)16-11-22-17-24(37)12-15-28(22)47-20-39-44-45-47/h5-17,19-20,27H,18H2,1-4H3,(H,40,49)(H,41,48)(H,42,43)/t27-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate has a molecular weight of 742.62 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 67211839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).