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

C30H39FN4O4 — CID 156906032

IUPACN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O4/c1-17-13-22(10-9-20(17)15-23-14-18(2)33-34-28(23)37)27(36)32-19(3)29(38)35-25(11-12-26(35)30(4,5)39)21-7-6-8-24(31)16-21/h6-10,13,16,18-19,23,25-26,33,39H,11-12,14-15H2,1-5H3,(H,32,36)(H,34,37)/t18?,19-,23?,25+,26-/m1/s1
InChIKeyMFPOBDVALXQBBU-QPJCKVCDSA-N
MW538.66 g/mol
LogP3.33
Rot. Bonds7

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

N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906032) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906032
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H39FN4O4/c1-17-13-22(10-9-20(17)15-23-14-18(2)33-34-28(23)37)27(36)32-19(3)29(38)35-25(11-12-26(35)30(4,5)39)21-7-6-8-24(31)16-21/h6-10,13,16,18-19,23,25-26,33,39H,11-12,14-15H2,1-5H3,(H,32,36)(H,34,37)/t18?,19-,23?,25+,26-/m1/s1
InChIKeyMFPOBDVALXQBBU-QPJCKVCDSA-N
XLogP3.33
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906032) is N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is MFPOBDVALXQBBU-QPJCKVCDSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-17-13-22(10-9-20(17)15-23-14-18(2)33-34-28(23)37)27(36)32-19(3)29(38)35-25(11-12-26(35)30(4,5)39)21-7-6-8-24(31)16-21/h6-10,13,16,18-19,23,25-26,33,39H,11-12,14-15H2,1-5H3,(H,32,36)(H,34,37)/t18?,19-,23?,25+,26-/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 538.66 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).