(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C27H32F3N5O4 — CID 164885444

IUPAC(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C27H32F3N5O4/c1-15(2)10-21(34(3)22(36)20(11-16-8-9-16)33-25(39)27(28,29)30)23(37)35-14-26(12-17(35)13-31)18-6-4-5-7-19(18)32-24(26)38/h4-7,15-17,20-21H,8-12,14H2,1-3H3,(H,32,38)(H,33,39)/t17-,20-,21-,26-/m0/s1
InChIKeyIBGCKNLTUBDBLJ-JVDWHEDZSA-N
MW547.58 g/mol
LogP2.72
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 164885444) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID164885444
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F
InChIInChI=1S/C27H32F3N5O4/c1-15(2)10-21(34(3)22(36)20(11-16-8-9-16)33-25(39)27(28,29)30)23(37)35-14-26(12-17(35)13-31)18-6-4-5-7-19(18)32-24(26)38/h4-7,15-17,20-21H,8-12,14H2,1-3H3,(H,32,38)(H,33,39)/t17-,20-,21-,26-/m0/s1
InChIKeyIBGCKNLTUBDBLJ-JVDWHEDZSA-N
XLogP2.72
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 164885444) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is IBGCKNLTUBDBLJ-JVDWHEDZSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-15(2)10-21(34(3)22(36)20(11-16-8-9-16)33-25(39)27(28,29)30)23(37)35-14-26(12-17(35)13-31)18-6-4-5-7-19(18)32-24(26)38/h4-7,15-17,20-21H,8-12,14H2,1-3H3,(H,32,38)(H,33,39)/t17-,20-,21-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 547.58 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 164885444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).