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

C30H36FN5O3 — CID 156906081

IUPACN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(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)C#N)ccc1CC1CCNNC1=O
InChIInChI=1S/C30H36FN5O3/c1-18-14-22(9-8-20(18)15-23-12-13-33-35-28(23)38)27(37)34-19(2)29(39)36-25(21-6-5-7-24(31)16-21)10-11-26(36)30(3,4)17-32/h5-9,14,16,19,23,25-26,33H,10-13,15H2,1-4H3,(H,34,37)(H,35,38)/t19-,23?,25+,26-/m1/s1
InChIKeyMTDCVBFGQDGINA-BMJSWGIRSA-N
MW533.65 g/mol
LogP3.72
Rot. Bonds7

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

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906081) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906081
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC NameN-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(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)C#N)ccc1CC1CCNNC1=O
InChIInChI=1S/C30H36FN5O3/c1-18-14-22(9-8-20(18)15-23-12-13-33-35-28(23)38)27(37)34-19(2)29(39)36-25(21-6-5-7-24(31)16-21)10-11-26(36)30(3,4)17-32/h5-9,14,16,19,23,25-26,33H,10-13,15H2,1-4H3,(H,34,37)(H,35,38)/t19-,23?,25+,26-/m1/s1
InChIKeyMTDCVBFGQDGINA-BMJSWGIRSA-N
XLogP3.72
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide (CID 156906081) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(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)C#N)ccc1CC1CCNNC1=O.
What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is MTDCVBFGQDGINA-BMJSWGIRSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-18-14-22(9-8-20(18)15-23-12-13-33-35-28(23)38)27(37)34-19(2)29(39)36-25(21-6-5-7-24(31)16-21)10-11-26(36)30(3,4)17-32/h5-9,14,16,19,23,25-26,33H,10-13,15H2,1-4H3,(H,34,37)(H,35,38)/t19-,23?,25+,26-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide?
N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 533.65 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).