methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

C28H25ClF3N9O7 — CID 53357102

About methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 53357102) has the molecular formula C28H25ClF3N9O7 and a molecular weight of 692.01 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 53357102
• Molecular Formula: C28H25ClF3N9O7
• Molecular Weight: 692.01 g/mol
• Exact Mass: 691.15
• IUPAC Name: methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24ClN9O5.C2HF3O2/c1-40-25(38)30-17-6-7-18-20(12-17)33-26(39)41-10-2-3-19(24-28-13-21(18)32-24)31-23(37)9-4-15-11-16(27)5-8-22(15)36-14-29-34-35-36;3-2(4,5)1(6)7/h4-9,11-14,19H,2-3,10H2,1H3,(H,28,32)(H,30,38)(H,31,37)(H,33,39);(H,6,7)/b9-4+;/t19-;/m0./s1
• InChIKey: LFRVNRLZCKFQCQ-CSIHQXLESA-N
• XLogP: 4.73
• TPSA: 215.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
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 methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (CID 53357102) is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is LFRVNRLZCKFQCQ-CSIHQXLESA-N. The full InChI is InChI=1S/C26H24ClN9O5.C2HF3O2/c1-40-25(38)30-17-6-7-18-20(12-17)33-26(39)41-10-2-3-19(24-28-13-21(18)32-24)31-23(37)9-4-15-11-16(27)5-8-22(15)36-14-29-34-35-36;3-2(4,5)1(6)7/h4-9,11-14,19H,2-3,10H2,1H3,(H,28,32)(H,30,38)(H,31,37)(H,33,39);(H,6,7)/b9-4+;/t19-;/m0./s1.

What are the key properties of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 692.01 g/mol, XLogP of 4.73, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53357102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).