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

C30H40N4O4 — CID 156906071

IUPACN-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](C(C)(C)O)CC[C@@]2(C)c2ccccc2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H40N4O4/c1-19-15-22(12-11-21(19)17-23-16-20(2)32-33-28(23)37)27(36)31-18-26(35)34-25(29(3,4)38)13-14-30(34,5)24-9-7-6-8-10-24/h6-12,15,20,23,25,32,38H,13-14,16-18H2,1-5H3,(H,31,36)(H,33,37)/t20?,23?,25-,30+/m1/s1
InChIKeyIFIDMHVOSXMIEL-WUYRBXEKSA-N
MW520.67 g/mol
LogP2.97
Rot. Bonds7

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

N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906071) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906071
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC NameN-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](C(C)(C)O)CC[C@@]2(C)c2ccccc2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H40N4O4/c1-19-15-22(12-11-21(19)17-23-16-20(2)32-33-28(23)37)27(36)31-18-26(35)34-25(29(3,4)38)13-14-30(34,5)24-9-7-6-8-10-24/h6-12,15,20,23,25,32,38H,13-14,16-18H2,1-5H3,(H,31,36)(H,33,37)/t20?,23?,25-,30+/m1/s1
InChIKeyIFIDMHVOSXMIEL-WUYRBXEKSA-N
XLogP2.97
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906071) is N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-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)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@@H](C(C)(C)O)CC[C@@]2(C)c2ccccc2)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is IFIDMHVOSXMIEL-WUYRBXEKSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-19-15-22(12-11-21(19)17-23-16-20(2)32-33-28(23)37)27(36)31-18-26(35)34-25(29(3,4)38)13-14-30(34,5)24-9-7-6-8-10-24/h6-12,15,20,23,25,32,38H,13-14,16-18H2,1-5H3,(H,31,36)(H,33,37)/t20?,23?,25-,30+/m1/s1.
What are the key properties of N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 520.67 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).