9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate

C44H43N5O5S — CID 67362122

IUPAC9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CCC(C)(C)NC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
InChIInChI=1S/C44H43N5O5S/c1-28-14-20-31(21-15-28)55(52,53)48-25-23-37-41(48)45-26-38-40(29-16-18-30(19-17-29)44(4,5)51)46-39(49(37)38)22-24-43(2,3)47-42(50)54-27-36-34-12-8-6-10-32(34)33-11-7-9-13-35(33)36/h6-21,23,25-26,36,51H,22,24,27H2,1-5H3,(H,47,50)
InChIKeyPQWMZYHWRHKJTB-UHFFFAOYSA-N
MW753.93 g/mol
LogP8.37
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate (PubChem CID 67362122) has the molecular formula C44H43N5O5S and a molecular weight of 753.93 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate
PubChem CID67362122
Molecular FormulaC44H43N5O5S
Molecular Weight753.93 g/mol
Exact Mass753.30
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CCC(C)(C)NC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
InChIInChI=1S/C44H43N5O5S/c1-28-14-20-31(21-15-28)55(52,53)48-25-23-37-41(48)45-26-38-40(29-16-18-30(19-17-29)44(4,5)51)46-39(49(37)38)22-24-43(2,3)47-42(50)54-27-36-34-12-8-6-10-32(34)33-11-7-9-13-35(33)36/h6-21,23,25-26,36,51H,22,24,27H2,1-5H3,(H,47,50)
InChIKeyPQWMZYHWRHKJTB-UHFFFAOYSA-N
XLogP8.37
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.93
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate (CID 67362122) is 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CCC(C)(C)NC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate?
The InChIKey is PQWMZYHWRHKJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O5S/c1-28-14-20-31(21-15-28)55(52,53)48-25-23-37-41(48)45-26-38-40(29-16-18-30(19-17-29)44(4,5)51)46-39(49(37)38)22-24-43(2,3)47-42(50)54-27-36-34-12-8-6-10-32(34)33-11-7-9-13-35(33)36/h6-21,23,25-26,36,51H,22,24,27H2,1-5H3,(H,47,50).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate has a molecular weight of 753.93 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 67362122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).