(1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H45N5O5 — CID 167054388

About (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

(1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 167054388) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 167054388
• Molecular Formula: C36H45N5O5
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.34
• IUPAC Name: (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCC1(c2ccccc2)CC1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C36H45N5O5/c1-23(2)29(39-33(45)46-22-35(16-17-35)24-12-8-7-9-13-24)31(43)40(6)28(19-34(3,4)5)30(42)41-21-36(18-25(41)20-37)26-14-10-11-15-27(26)38-32(36)44/h7-15,23,25,28-29H,16-19,21-22H2,1-6H3,(H,38,44)(H,39,45)/t25-,28-,29?,36-/m0/s1
• InChIKey: IFEOGNMCVFOSBR-NKUKVKIFSA-N
• XLogP: 4.75
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 167054388) is (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC1(c2ccccc2)CC1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IFEOGNMCVFOSBR-NKUKVKIFSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-23(2)29(39-33(45)46-22-35(16-17-35)24-12-8-7-9-13-24)31(43)40(6)28(19-34(3,4)5)30(42)41-21-36(18-25(41)20-37)26-14-10-11-15-27(26)38-32(36)44/h7-15,23,25,28-29H,16-19,21-22H2,1-6H3,(H,38,44)(H,39,45)/t25-,28-,29?,36-/m0/s1.

What are the key properties of (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

(1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 627.79 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phenylcyclopropyl)methyl N-[1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167054388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).