tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C38H46FN9O5 — CID 122554251

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554251) has the molecular formula C38H46FN9O5 and a molecular weight of 727.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122554251
• Molecular Formula: C38H46FN9O5
• Molecular Weight: 727.84 g/mol
• Exact Mass: 727.36
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccnc(N4CCOCC4)c3F)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C38H46FN9O5/c1-38(2,3)53-37(51)42-23-25-6-10-28(11-7-25)35(49)48(29-14-12-27(13-15-29)33-43-45-46-44-33)36(50)31(40)22-24-4-8-26(9-5-24)30-16-17-41-34(32(30)39)47-18-20-52-21-19-47/h4-5,8-9,12-17,25,28,31H,6-7,10-11,18-23,40H2,1-3H3,(H,42,51)(H,43,44,45,46)/t25?,28?,31-/m0/s1
• InChIKey: SVGYLIAOAYTIBI-HMSCKWNISA-N
• XLogP: 4.67
• TPSA: 181.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122554251) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccnc(N4CCOCC4)c3F)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is SVGYLIAOAYTIBI-HMSCKWNISA-N. The full InChI is InChI=1S/C38H46FN9O5/c1-38(2,3)53-37(51)42-23-25-6-10-28(11-7-25)35(49)48(29-14-12-27(13-15-29)33-43-45-46-44-33)36(50)31(40)22-24-4-8-26(9-5-24)30-16-17-41-34(32(30)39)47-18-20-52-21-19-47/h4-5,8-9,12-17,25,28,31H,6-7,10-11,18-23,40H2,1-3H3,(H,42,51)(H,43,44,45,46)/t25?,28?,31-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 727.84 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).