N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C30H39FN4O5S — CID 156906129

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)S(C)(=O)=O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O5S/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)41(5,39)40/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1
InChIKeyKEVJXQYGFQAKHS-DMEXSXSMSA-N
MW586.73 g/mol
LogP2.99
Rot. Bonds8

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906129) has the molecular formula C30H39FN4O5S and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906129
Molecular FormulaC30H39FN4O5S
Molecular Weight586.73 g/mol
Exact Mass586.26
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)S(C)(=O)=O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O5S/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)41(5,39)40/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1
InChIKeyKEVJXQYGFQAKHS-DMEXSXSMSA-N
XLogP2.99
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906129) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)S(C)(=O)=O)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is KEVJXQYGFQAKHS-DMEXSXSMSA-N. The full InChI is InChI=1S/C30H39FN4O5S/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)41(5,39)40/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 586.73 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfonylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).