methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

C32H27ClFN9O4 — CID 89273816

IUPACmethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C32H27ClFN9O4/c1-47-32(46)37-22-6-7-23-25(15-22)38-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-35-16-27(23)40-31)39-30(45)11-4-20-14-21(33)5-9-28(20)43-17-36-41-42-43/h2,4-9,11-12,14-17,26H,3,10,13H2,1H3,(H,35,40)(H,37,46)(H,38,44)(H,39,45)/b11-4+/t26-/m0/s1
InChIKeyFDHLSOBEYWAULQ-VVJPYVISSA-N
MW656.08 g/mol
LogP5.02
Rot. Bonds5

About methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (PubChem CID 89273816) has the molecular formula C32H27ClFN9O4 and a molecular weight of 656.08 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
PubChem CID89273816
Molecular FormulaC32H27ClFN9O4
Molecular Weight656.08 g/mol
Exact Mass655.19
IUPAC Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C32H27ClFN9O4/c1-47-32(46)37-22-6-7-23-25(15-22)38-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-35-16-27(23)40-31)39-30(45)11-4-20-14-21(33)5-9-28(20)43-17-36-41-42-43/h2,4-9,11-12,14-17,26H,3,10,13H2,1H3,(H,35,40)(H,37,46)(H,38,44)(H,39,45)/b11-4+/t26-/m0/s1
InChIKeyFDHLSOBEYWAULQ-VVJPYVISSA-N
XLogP5.02
TPSA168.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The IUPAC name of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (CID 89273816) is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The InChIKey is FDHLSOBEYWAULQ-VVJPYVISSA-N. The full InChI is InChI=1S/C32H27ClFN9O4/c1-47-32(46)37-22-6-7-23-25(15-22)38-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-35-16-27(23)40-31)39-30(45)11-4-20-14-21(33)5-9-28(20)43-17-36-41-42-43/h2,4-9,11-12,14-17,26H,3,10,13H2,1H3,(H,35,40)(H,37,46)(H,38,44)(H,39,45)/b11-4+/t26-/m0/s1.
What are the key properties of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate has a molecular weight of 656.08 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is sourced from PubChem (CID 89273816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).