tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate

C38H47N7O6 — CID 122554068

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554068) has the molecular formula C38H47N7O6 and a molecular weight of 697.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122554068
• Molecular Formula: C38H47N7O6
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.36
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2ccc3c(=O)[nH][nH]c3c2)CC1
• InChI: InChI=1S/C38H47N7O6/c1-38(2,3)51-37(49)41-22-25-6-10-27(11-7-25)35(47)45(29-13-14-30-32(21-29)42-43-34(30)46)36(48)31(39)20-24-4-8-26(9-5-24)28-12-15-33(40-23-28)44-16-18-50-19-17-44/h4-5,8-9,12-15,21,23,25,27,31H,6-7,10-11,16-20,22,39H2,1-3H3,(H,41,49)(H2,42,43,46)/t25?,27?,31-/m0/s1
• InChIKey: PHTCUZLFAPAEKR-IWDREJCQSA-N
• XLogP: 4.52
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122554068) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)c2ccc3c(=O)[nH][nH]c3c2)CC1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is PHTCUZLFAPAEKR-IWDREJCQSA-N. The full InChI is InChI=1S/C38H47N7O6/c1-38(2,3)51-37(49)41-22-25-6-10-27(11-7-25)35(47)45(29-13-14-30-32(21-29)42-43-34(30)46)36(48)31(39)20-24-4-8-26(9-5-24)28-12-15-33(40-23-28)44-16-18-50-19-17-44/h4-5,8-9,12-15,21,23,25,27,31H,6-7,10-11,16-20,22,39H2,1-3H3,(H,41,49)(H2,42,43,46)/t25?,27?,31-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 697.84 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).