(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C27H47N3O4S — CID 163335165

IUPAC(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)CC4CCCC4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C27H47N3O4S/c1-19(2)24-12-11-20(3)13-27(32)30-16-22-14-23(25(30)9-6-10-26(31)28-24)17-29(15-22)35(33,34)18-21-7-4-5-8-21/h19-25H,4-18H2,1-3H3,(H,28,31)/t20-,22+,23+,24+,25+/m1/s1
InChIKeyBMLZCDHIQMDBJG-JFOHGXHASA-N
MW509.76 g/mol
LogP3.79
Rot. Bonds4

About (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163335165) has the molecular formula C27H47N3O4S and a molecular weight of 509.76 g/mol. Its IUPAC name is (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID163335165
Molecular FormulaC27H47N3O4S
Molecular Weight509.76 g/mol
Exact Mass509.33
IUPAC Name(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)CC4CCCC4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C27H47N3O4S/c1-19(2)24-12-11-20(3)13-27(32)30-16-22-14-23(25(30)9-6-10-26(31)28-24)17-29(15-22)35(33,34)18-21-7-4-5-8-21/h19-25H,4-18H2,1-3H3,(H,28,31)/t20-,22+,23+,24+,25+/m1/s1
InChIKeyBMLZCDHIQMDBJG-JFOHGXHASA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163335165) is (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(S(=O)(=O)CC4CCCC4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is BMLZCDHIQMDBJG-JFOHGXHASA-N. The full InChI is InChI=1S/C27H47N3O4S/c1-19(2)24-12-11-20(3)13-27(32)30-16-22-14-23(25(30)9-6-10-26(31)28-24)17-29(15-22)35(33,34)18-21-7-4-5-8-21/h19-25H,4-18H2,1-3H3,(H,28,31)/t20-,22+,23+,24+,25+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 509.76 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163335165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).