tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid

C34H39N5O5S — CID 67360963

IUPACtert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N(C(=O)O)C(C)(C)C)C4)n23)cc1
InChIInChI=1S/C34H39N5O5S/c1-21-7-15-26(16-8-21)45(43,44)37-18-17-27-31(37)35-20-28-29(22-9-12-24(13-10-22)34(5,6)42)36-30(38(27)28)23-11-14-25(19-23)39(32(40)41)33(2,3)4/h7-10,12-13,15-18,20,23,25,42H,11,14,19H2,1-6H3,(H,40,41)/t23-,25+/m1/s1
InChIKeyFARXZBBJTAYCIM-NOZRDPDXSA-N
MW629.78 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid

tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid (PubChem CID 67360963) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid
PubChem CID67360963
Molecular FormulaC34H39N5O5S
Molecular Weight629.78 g/mol
Exact Mass629.27
IUPAC Nametert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N(C(=O)O)C(C)(C)C)C4)n23)cc1
InChIInChI=1S/C34H39N5O5S/c1-21-7-15-26(16-8-21)45(43,44)37-18-17-27-31(37)35-20-28-29(22-9-12-24(13-10-22)34(5,6)42)36-30(38(27)28)23-11-14-25(19-23)39(32(40)41)33(2,3)4/h7-10,12-13,15-18,20,23,25,42H,11,14,19H2,1-6H3,(H,40,41)/t23-,25+/m1/s1
InChIKeyFARXZBBJTAYCIM-NOZRDPDXSA-N
XLogP6.54
TPSA130.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid (CID 67360963) is tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N(C(=O)O)C(C)(C)C)C4)n23)cc1.
What is the InChIKey of tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid?
The InChIKey is FARXZBBJTAYCIM-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-21-7-15-26(16-8-21)45(43,44)37-18-17-27-31(37)35-20-28-29(22-9-12-24(13-10-22)34(5,6)42)36-30(38(27)28)23-11-14-25(19-23)39(32(40)41)33(2,3)4/h7-10,12-13,15-18,20,23,25,42H,11,14,19H2,1-6H3,(H,40,41)/t23-,25+/m1/s1.
What are the key properties of tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid?
tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid has a molecular weight of 629.78 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3R)-3-[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]cyclopentyl]carbamic acid is sourced from PubChem (CID 67360963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).