cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate

C29H37N5O5 — CID 167446422

IUPACcyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)OC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H37N5O5/c1-28(2,3)14-23(31-24(35)22(12-17-8-9-17)33-27(38)39-19-10-11-19)25(36)34-16-29(13-18(34)15-30)20-6-4-5-7-21(20)32-26(29)37/h4-7,17-19,22-23H,8-14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,22-,23-,29-/m0/s1
InChIKeyAMTCDTRMJUHJIF-FIMJLZBCSA-N
MW535.65 g/mol
LogP2.98
Rot. Bonds8

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

cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 167446422) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID167446422
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Namecyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)OC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H37N5O5/c1-28(2,3)14-23(31-24(35)22(12-17-8-9-17)33-27(38)39-19-10-11-19)25(36)34-16-29(13-18(34)15-30)20-6-4-5-7-21(20)32-26(29)37/h4-7,17-19,22-23H,8-14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,22-,23-,29-/m0/s1
InChIKeyAMTCDTRMJUHJIF-FIMJLZBCSA-N
XLogP2.98
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate (CID 167446422) is cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate is CC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)OC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is AMTCDTRMJUHJIF-FIMJLZBCSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-28(2,3)14-23(31-24(35)22(12-17-8-9-17)33-27(38)39-19-10-11-19)25(36)34-16-29(13-18(34)15-30)20-6-4-5-7-21(20)32-26(29)37/h4-7,17-19,22-23H,8-14,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,22-,23-,29-/m0/s1.
What are the key properties of cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate?
cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167446422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).