tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C41H50F3N9O8 — CID 122441669

IUPACtert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N[C@H](C)CO)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H49N9O6.C2HF3O2/c1-23(22-49)42-35(50)33-19-18-31(24(2)43-33)27-10-6-25(7-11-27)20-32(40)37(52)48(30-16-14-28(15-17-30)34-44-46-47-45-34)36(51)29-12-8-26(9-13-29)21-41-38(53)54-39(3,4)5;3-2(4,5)1(6)7/h6-7,10-11,14-19,23,26,29,32,49H,8-9,12-13,20-22,40H2,1-5H3,(H,41,53)(H,42,50)(H,44,45,46,47);(H,6,7)/t23-,26?,29?,32+;/m1./s1
InChIKeyIUOTVQNQFXYGBT-MFCCGAEPSA-N
MW853.90 g/mol
LogP4.74
Rot. Bonds12

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122441669) has the molecular formula C41H50F3N9O8 and a molecular weight of 853.90 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID122441669
Molecular FormulaC41H50F3N9O8
Molecular Weight853.90 g/mol
Exact Mass853.37
IUPAC Nametert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N[C@H](C)CO)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H49N9O6.C2HF3O2/c1-23(22-49)42-35(50)33-19-18-31(24(2)43-33)27-10-6-25(7-11-27)20-32(40)37(52)48(30-16-14-28(15-17-30)34-44-46-47-45-34)36(51)29-12-8-26(9-13-29)21-41-38(53)54-39(3,4)5;3-2(4,5)1(6)7/h6-7,10-11,14-19,23,26,29,32,49H,8-9,12-13,20-22,40H2,1-5H3,(H,41,53)(H,42,50)(H,44,45,46,47);(H,6,7)/t23-,26?,29?,32+;/m1./s1
InChIKeyIUOTVQNQFXYGBT-MFCCGAEPSA-N
XLogP4.74
TPSA255.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.90
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122441669) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N[C@H](C)CO)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IUOTVQNQFXYGBT-MFCCGAEPSA-N. The full InChI is InChI=1S/C39H49N9O6.C2HF3O2/c1-23(22-49)42-35(50)33-19-18-31(24(2)43-33)27-10-6-25(7-11-27)20-32(40)37(52)48(30-16-14-28(15-17-30)34-44-46-47-45-34)36(51)29-12-8-26(9-13-29)21-41-38(53)54-39(3,4)5;3-2(4,5)1(6)7/h6-7,10-11,14-19,23,26,29,32,49H,8-9,12-13,20-22,40H2,1-5H3,(H,41,53)(H,42,50)(H,44,45,46,47);(H,6,7)/t23-,26?,29?,32+;/m1./s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 853.90 g/mol, XLogP of 4.74, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-[6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-2-methyl-3-pyridinyl]phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122441669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).