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

C27H31N5O3 — CID 156906054

IUPACN-[2-[(2R,5S)-2-cyano-5-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#N)CC[C@H]2c2ccccc2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C27H31N5O3/c1-17-12-21(9-8-20(17)14-22-13-18(2)30-31-27(22)35)26(34)29-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12,18,22-24,30H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,31,35)/t18?,22?,23-,24+/m1/s1
InChIKeyOKZWDPFKPWCGTF-KJMRNSNESA-N
MW473.58 g/mol
LogP2.55
Rot. Bonds6

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

N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906054) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906054
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[2-[(2R,5S)-2-cyano-5-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#N)CC[C@H]2c2ccccc2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C27H31N5O3/c1-17-12-21(9-8-20(17)14-22-13-18(2)30-31-27(22)35)26(34)29-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12,18,22-24,30H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,31,35)/t18?,22?,23-,24+/m1/s1
InChIKeyOKZWDPFKPWCGTF-KJMRNSNESA-N
XLogP2.55
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906054) is N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2R,5S)-2-cyano-5-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#N)CC[C@H]2c2ccccc2)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is OKZWDPFKPWCGTF-KJMRNSNESA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17-12-21(9-8-20(17)14-22-13-18(2)30-31-27(22)35)26(34)29-16-25(33)32-23(15-28)10-11-24(32)19-6-4-3-5-7-19/h3-9,12,18,22-24,30H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,31,35)/t18?,22?,23-,24+/m1/s1.
What are the key properties of N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 473.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S)-2-cyano-5-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).