2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C34H36ClFN8O5 — CID 139208091

IUPAC2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC)cc2N1
InChIInChI=1S/C34H36ClFN8O5/c1-3-31(45)27-7-5-4-6-26(41-32(46)13-10-24-30(44-20-38-42-43-44)12-11-25(35)33(24)36)29-18-21(14-15-37-29)23-9-8-22(19-28(23)40-27)39-34(47)49-17-16-48-2/h8-15,18-20,26-27,40H,3-7,16-17H2,1-2H3,(H,39,47)(H,41,46)/b13-10+/t26-,27+/m0/s1
InChIKeyGJLBZIANYHTDPC-LPAPZVOBSA-N
MW691.16 g/mol
LogP5.92
Rot. Bonds10

About 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139208091) has the molecular formula C34H36ClFN8O5 and a molecular weight of 691.16 g/mol. Its IUPAC name is 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139208091
Molecular FormulaC34H36ClFN8O5
Molecular Weight691.16 g/mol
Exact Mass690.25
IUPAC Name2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC)cc2N1
InChIInChI=1S/C34H36ClFN8O5/c1-3-31(45)27-7-5-4-6-26(41-32(46)13-10-24-30(44-20-38-42-43-44)12-11-25(35)33(24)36)29-18-21(14-15-37-29)23-9-8-22(19-28(23)40-27)39-34(47)49-17-16-48-2/h8-15,18-20,26-27,40H,3-7,16-17H2,1-2H3,(H,39,47)(H,41,46)/b13-10+/t26-,27+/m0/s1
InChIKeyGJLBZIANYHTDPC-LPAPZVOBSA-N
XLogP5.92
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.16
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139208091) is 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is CCC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC)cc2N1.
What is the InChIKey of 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is GJLBZIANYHTDPC-LPAPZVOBSA-N. The full InChI is InChI=1S/C34H36ClFN8O5/c1-3-31(45)27-7-5-4-6-26(41-32(46)13-10-24-30(44-20-38-42-43-44)12-11-25(35)33(24)36)29-18-21(14-15-37-29)23-9-8-22(19-28(23)40-27)39-34(47)49-17-16-48-2/h8-15,18-20,26-27,40H,3-7,16-17H2,1-2H3,(H,39,47)(H,41,46)/b13-10+/t26-,27+/m0/s1.
What are the key properties of 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 691.16 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(9R,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-propanoyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139208091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).