methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)

C36H36ClF6N9O9 — CID 175845416

About methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175845416) has the molecular formula C36H36ClF6N9O9 and a molecular weight of 888.18 g/mol. Its IUPAC name is methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175845416
• Molecular Formula: C36H36ClF6N9O9
• Molecular Weight: 888.18 g/mol
• Exact Mass: 887.22
• IUPAC Name: methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C2CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H34ClN9O5.2C2HF3O2/c1-46-31(44)24-6-4-3-5-23(37-27(43)14-9-19-15-20(33)10-13-26(19)42-17-34-40-41-42)30-38-28(18-7-8-18)29(39-30)22-12-11-21(16-25(22)36-24)35-32(45)47-2;2*3-2(4,5)1(6)7/h9-18,23-24,36H,3-8H2,1-2H3,(H,35,45)(H,37,43)(H,38,39);2*(H,6,7)/b14-9+;;/t23-,24+;;/m0../s1
• InChIKey: NUKOEPBWVSUVGX-ZXVSVGHKSA-N
• XLogP: 6.43
• TPSA: 252.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.18
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 175845416) is methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C2CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NUKOEPBWVSUVGX-ZXVSVGHKSA-N. The full InChI is InChI=1S/C32H34ClN9O5.2C2HF3O2/c1-46-31(44)24-6-4-3-5-23(37-27(43)14-9-19-15-20(33)10-13-26(19)42-17-34-40-41-42)30-38-28(18-7-8-18)29(39-30)22-12-11-21(16-25(22)36-24)35-32(45)47-2;2*3-2(4,5)1(6)7/h9-18,23-24,36H,3-8H2,1-2H3,(H,35,45)(H,37,43)(H,38,39);2*(H,6,7)/b14-9+;;/t23-,24+;;/m0../s1.

What are the key properties of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid)?

methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 888.18 g/mol, XLogP of 6.43, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyclopropyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175845416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).