N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide

C33H36N6O6S2 — CID 67362598

IUPACN-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H](c2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C33H36N6O6S2/c1-20-5-11-25(12-6-20)46(42,43)37-16-15-27-31(37)34-18-29-30(22-7-9-23(10-8-22)33(3,4)41)36-32(39(27)29)28-17-24(35-21(2)40)19-38(28)47(44,45)26-13-14-26/h5-12,15-16,18,24,26,28,41H,13-14,17,19H2,1-4H3,(H,35,40)/t24-,28+/m0/s1
InChIKeyUYDKRBHVRPLBJQ-RBJSKKJNSA-N
MW676.82 g/mol
LogP3.87
Rot. Bonds8

About N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide

N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide (PubChem CID 67362598) has the molecular formula C33H36N6O6S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide
PubChem CID67362598
Molecular FormulaC33H36N6O6S2
Molecular Weight676.82 g/mol
Exact Mass676.21
IUPAC NameN-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H](c2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C33H36N6O6S2/c1-20-5-11-25(12-6-20)46(42,43)37-16-15-27-31(37)34-18-29-30(22-7-9-23(10-8-22)33(3,4)41)36-32(39(27)29)28-17-24(35-21(2)40)19-38(28)47(44,45)26-13-14-26/h5-12,15-16,18,24,26,28,41H,13-14,17,19H2,1-4H3,(H,35,40)/t24-,28+/m0/s1
InChIKeyUYDKRBHVRPLBJQ-RBJSKKJNSA-N
XLogP3.87
TPSA155.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.82
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide (CID 67362598) is N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1C[C@H](c2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(S(=O)(=O)C2CC2)C1.
What is the InChIKey of N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide?
The InChIKey is UYDKRBHVRPLBJQ-RBJSKKJNSA-N. The full InChI is InChI=1S/C33H36N6O6S2/c1-20-5-11-25(12-6-20)46(42,43)37-16-15-27-31(37)34-18-29-30(22-7-9-23(10-8-22)33(3,4)41)36-32(39(27)29)28-17-24(35-21(2)40)19-38(28)47(44,45)26-13-14-26/h5-12,15-16,18,24,26,28,41H,13-14,17,19H2,1-4H3,(H,35,40)/t24-,28+/m0/s1.
What are the key properties of N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide?
N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide has a molecular weight of 676.82 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-cyclopropylsulfonyl-5-[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]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 67362598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).