N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide

C32H34FN5O5 — CID 164885505

IUPACN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C1COC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C32H34FN5O5/c1-37(29(40)26(12-19-6-7-19)35-28(39)21-16-43-17-21)27(13-20-8-10-22(33)11-9-20)30(41)38-18-32(14-23(38)15-34)24-4-2-3-5-25(24)36-31(32)42/h2-5,8-11,19,21,23,26-27H,6-7,12-14,16-18H2,1H3,(H,35,39)(H,36,42)/t23-,26-,27-,32-/m0/s1
InChIKeyWKBDILJPODJDHM-SZJRFEEZSA-N
MW587.65 g/mol
LogP2.14
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide (PubChem CID 164885505) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide
PubChem CID164885505
Molecular FormulaC32H34FN5O5
Molecular Weight587.65 g/mol
Exact Mass587.25
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C1COC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C32H34FN5O5/c1-37(29(40)26(12-19-6-7-19)35-28(39)21-16-43-17-21)27(13-20-8-10-22(33)11-9-20)30(41)38-18-32(14-23(38)15-34)24-4-2-3-5-25(24)36-31(32)42/h2-5,8-11,19,21,23,26-27H,6-7,12-14,16-18H2,1H3,(H,35,39)(H,36,42)/t23-,26-,27-,32-/m0/s1
InChIKeyWKBDILJPODJDHM-SZJRFEEZSA-N
XLogP2.14
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide (CID 164885505) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide is CN(C(=O)[C@H](CC1CC1)NC(=O)C1COC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide?
The InChIKey is WKBDILJPODJDHM-SZJRFEEZSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-37(29(40)26(12-19-6-7-19)35-28(39)21-16-43-17-21)27(13-20-8-10-22(33)11-9-20)30(41)38-18-32(14-23(38)15-34)24-4-2-3-5-25(24)36-31(32)42/h2-5,8-11,19,21,23,26-27H,6-7,12-14,16-18H2,1H3,(H,35,39)(H,36,42)/t23-,26-,27-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide has a molecular weight of 587.65 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]oxetane-3-carboxamide is sourced from PubChem (CID 164885505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).