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

C38H48N10O7 — CID 122553987

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

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid (PubChem CID 122553987) has the molecular formula C38H48N10O7 and a molecular weight of 756.87 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid
• PubChem CID: 122553987
• Molecular Formula: C38H48N10O7
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.37
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cnc(N4CCOCC4)nc3)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1.O=CO
• InChI: InChI=1S/C37H46N10O5.CH2O2/c1-37(2,3)52-36(50)41-21-25-6-10-28(11-7-25)33(48)47(30-14-12-27(13-15-30)32-42-44-45-43-32)34(49)31(38)20-24-4-8-26(9-5-24)29-22-39-35(40-23-29)46-16-18-51-19-17-46;2-1-3/h4-5,8-9,12-15,22-23,25,28,31H,6-7,10-11,16-21,38H2,1-3H3,(H,41,50)(H,42,43,44,45);1H,(H,2,3)/t25?,28?,31-;/m0./s1
• InChIKey: HZVKQMPPMRIDFX-RTWRPOEWSA-N
• XLogP: 3.62
• TPSA: 231.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid (CID 122553987) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid.

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

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3cnc(N4CCOCC4)nc3)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1.O=CO.

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

The InChIKey is HZVKQMPPMRIDFX-RTWRPOEWSA-N. The full InChI is InChI=1S/C37H46N10O5.CH2O2/c1-37(2,3)52-36(50)41-21-25-6-10-28(11-7-25)33(48)47(30-14-12-27(13-15-30)32-42-44-45-43-32)34(49)31(38)20-24-4-8-26(9-5-24)29-22-39-35(40-23-29)46-16-18-51-19-17-46;2-1-3/h4-5,8-9,12-15,22-23,25,28,31H,6-7,10-11,16-21,38H2,1-3H3,(H,41,50)(H,42,43,44,45);1H,(H,2,3)/t25?,28?,31-;/m0./s1.

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

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid has a molecular weight of 756.87 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid is sourced from PubChem (CID 122553987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).