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

C30H40N4O4 — CID 156906052

IUPACN-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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](c3ccccc3)[C@@H](C)C[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H40N4O4/c1-18-13-23(12-11-22(18)16-24-15-20(3)32-33-29(24)37)28(36)31-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,19-20,24-25,27,32,38H,14-17H2,1-5H3,(H,31,36)(H,33,37)/t19-,20?,24?,25+,27-/m0/s1
InChIKeyQJFVYTUMNWMQRU-BUUONUPZSA-N
MW520.67 g/mol
LogP3.05
Rot. Bonds7

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

N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906052) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906052
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC NameN-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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](c3ccccc3)[C@@H](C)C[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C30H40N4O4/c1-18-13-23(12-11-22(18)16-24-15-20(3)32-33-29(24)37)28(36)31-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,19-20,24-25,27,32,38H,14-17H2,1-5H3,(H,31,36)(H,33,37)/t19-,20?,24?,25+,27-/m0/s1
InChIKeyQJFVYTUMNWMQRU-BUUONUPZSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906052) is N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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](c3ccccc3)[C@@H](C)C[C@@H]2C(C)(C)O)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is QJFVYTUMNWMQRU-BUUONUPZSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-18-13-23(12-11-22(18)16-24-15-20(3)32-33-29(24)37)28(36)31-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,19-20,24-25,27,32,38H,14-17H2,1-5H3,(H,31,36)(H,33,37)/t19-,20?,24?,25+,27-/m0/s1.
What are the key properties of N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-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 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,3S,5R)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).