N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C30H39FN4O4 — CID 156906066

IUPACN-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCO[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)[C@H]1C(C)C
InChIInChI=1S/C30H39FN4O4/c1-17(2)28-26(39-5)15-25(21-7-6-8-24(31)14-21)35(28)27(36)16-32-29(37)22-10-9-20(18(3)11-22)13-23-12-19(4)33-34-30(23)38/h6-11,14,17,19,23,25-26,28,33H,12-13,15-16H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26-,28-/m0/s1
InChIKeyVQKHHZNMRJWRFZ-SUFJUWDKSA-N
MW538.66 g/mol
LogP3.45
Rot. Bonds8

About N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906066) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906066
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC NameN-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCO[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)[C@H]1C(C)C
InChIInChI=1S/C30H39FN4O4/c1-17(2)28-26(39-5)15-25(21-7-6-8-24(31)14-21)35(28)27(36)16-32-29(37)22-10-9-20(18(3)11-22)13-23-12-19(4)33-34-30(23)38/h6-11,14,17,19,23,25-26,28,33H,12-13,15-16H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26-,28-/m0/s1
InChIKeyVQKHHZNMRJWRFZ-SUFJUWDKSA-N
XLogP3.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906066) is N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is CO[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)CNC(=O)c2ccc(CC3CC(C)NNC3=O)c(C)c2)[C@H]1C(C)C.
What is the InChIKey of N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is VQKHHZNMRJWRFZ-SUFJUWDKSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-17(2)28-26(39-5)15-25(21-7-6-8-24(31)14-21)35(28)27(36)16-32-29(37)22-10-9-20(18(3)11-22)13-23-12-19(4)33-34-30(23)38/h6-11,14,17,19,23,25-26,28,33H,12-13,15-16H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26-,28-/m0/s1.
What are the key properties of N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 538.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).