N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C30H36FN5O5 — CID 171732713

IUPACN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C1(F)CC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O
InChIInChI=1S/C30H36FN5O5/c1-35(25(37)22(12-18-6-7-18)34-27(39)29(31)10-11-29)23(13-19-8-9-19)26(38)36-17-30(14-21(36)15-32)28(40)33-16-20-4-2-3-5-24(20)41-30/h2-5,18-19,21-23H,6-14,16-17H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,30+/m0/s1
InChIKeyUBWMBECYZORCHQ-GDCCIXDYSA-N
MW565.65 g/mol
LogP1.97
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 171732713) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID171732713
Molecular FormulaC30H36FN5O5
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C1(F)CC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O
InChIInChI=1S/C30H36FN5O5/c1-35(25(37)22(12-18-6-7-18)34-27(39)29(31)10-11-29)23(13-19-8-9-19)26(38)36-17-30(14-21(36)15-32)28(40)33-16-20-4-2-3-5-24(20)41-30/h2-5,18-19,21-23H,6-14,16-17H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,30+/m0/s1
InChIKeyUBWMBECYZORCHQ-GDCCIXDYSA-N
XLogP1.97
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 171732713) is N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is CN(C(=O)[C@H](CC1CC1)NC(=O)C1(F)CC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is UBWMBECYZORCHQ-GDCCIXDYSA-N. The full InChI is InChI=1S/C30H36FN5O5/c1-35(25(37)22(12-18-6-7-18)34-27(39)29(31)10-11-29)23(13-19-8-9-19)26(38)36-17-30(14-21(36)15-32)28(40)33-16-20-4-2-3-5-24(20)41-30/h2-5,18-19,21-23H,6-14,16-17H2,1H3,(H,33,40)(H,34,39)/t21-,22-,23-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 1.97, 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-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171732713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).