CID 171732836

C30H34F3N5O5 — CID 171732836

IUPAC—
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1C1(CC1)NC2=O
InChIInChI=1S/C30H34F3N5O5/c1-37(24(39)21(12-17-6-7-17)35-27(42)30(31,32)33)22(13-18-8-9-18)25(40)38-16-29(14-19(38)15-34)26(41)36-28(10-11-28)20-4-2-3-5-23(20)43-29/h2-5,17-19,21-22H,6-14,16H2,1H3,(H,35,42)(H,36,41)/t19-,21-,22-,29+/m0/s1
InChIKeyYMNPAMARKUSVFZ-NZIJPQOOSA-N
MW601.63 g/mol
LogP2.52
Rot. Bonds8

About CID 171732836

CID 171732836 (PubChem CID 171732836) has the molecular formula C30H34F3N5O5 and a molecular weight of 601.63 g/mol.

Molecular Properties

Compound NameCID 171732836
PubChem CID171732836
Molecular FormulaC30H34F3N5O5
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Name—
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1C1(CC1)NC2=O
InChIInChI=1S/C30H34F3N5O5/c1-37(24(39)21(12-17-6-7-17)35-27(42)30(31,32)33)22(13-18-8-9-18)25(40)38-16-29(14-19(38)15-34)26(41)36-28(10-11-28)20-4-2-3-5-23(20)43-29/h2-5,17-19,21-22H,6-14,16H2,1H3,(H,35,42)(H,36,41)/t19-,21-,22-,29+/m0/s1
InChIKeyYMNPAMARKUSVFZ-NZIJPQOOSA-N
XLogP2.52
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241879
N-[1-(2'-cyano-6-methyl-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733144
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6,8-difluoro-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733123
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclobutyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171732758
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
(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733567
N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide
CID 171733066
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
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]-4-fluorobenzamide
CID 171733333
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241997
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174242002
(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733265

Frequently Asked Questions

What is the IUPAC name of CID 171732836?
The IUPAC name of CID 171732836 (CID 171732836) is not available.
What is the SMILES notation for CID 171732836?
The canonical SMILES for CID 171732836 is CN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1C1(CC1)NC2=O.
What is the InChIKey of CID 171732836?
The InChIKey is YMNPAMARKUSVFZ-NZIJPQOOSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-37(24(39)21(12-17-6-7-17)35-27(42)30(31,32)33)22(13-18-8-9-18)25(40)38-16-29(14-19(38)15-34)26(41)36-28(10-11-28)20-4-2-3-5-23(20)43-29/h2-5,17-19,21-22H,6-14,16H2,1H3,(H,35,42)(H,36,41)/t19-,21-,22-,29+/m0/s1.
What are the key properties of CID 171732836?
CID 171732836 has a molecular weight of 601.63 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732836 is sourced from PubChem (CID 171732836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).