[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate

C29H47N5O5 — CID 70909114

About [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate

[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate (PubChem CID 70909114) has the molecular formula C29H47N5O5 and a molecular weight of 545.73 g/mol. Its IUPAC name is [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
• PubChem CID: 70909114
• Molecular Formula: C29H47N5O5
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.36
• IUPAC Name: [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
• SMILES: CC(C)COc1c(C(=O)N[C@H]2C3CCCC(C3)CC2COC(N)=O)cnn1/C=C/C(C)(C)NC(=O)CC(C)C
• InChI: InChI=1S/C29H47N5O5/c1-18(2)12-24(35)33-29(5,6)10-11-34-27(38-16-19(3)4)23(15-31-34)26(36)32-25-21-9-7-8-20(13-21)14-22(25)17-39-28(30)37/h10-11,15,18-22,25H,7-9,12-14,16-17H2,1-6H3,(H2,30,37)(H,32,36)(H,33,35)/b11-10+/t20?,21?,22?,25-/m0/s1
• InChIKey: KROYCJJEVMMQHZ-OYKXQHJDSA-N
• XLogP: 4.35
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?

The IUPAC name of [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate (CID 70909114) is [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate.

What is the SMILES notation for [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?

The canonical SMILES for [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate is CC(C)COc1c(C(=O)N[C@H]2C3CCCC(C3)CC2COC(N)=O)cnn1/C=C/C(C)(C)NC(=O)CC(C)C.

What is the InChIKey of [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?

The InChIKey is KROYCJJEVMMQHZ-OYKXQHJDSA-N. The full InChI is InChI=1S/C29H47N5O5/c1-18(2)12-24(35)33-29(5,6)10-11-34-27(38-16-19(3)4)23(15-31-34)26(36)32-25-21-9-7-8-20(13-21)14-22(25)17-39-28(30)37/h10-11,15,18-22,25H,7-9,12-14,16-17H2,1-6H3,(H2,30,37)(H,32,36)(H,33,35)/b11-10+/t20?,21?,22?,25-/m0/s1.

What are the key properties of [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?

[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate has a molecular weight of 545.73 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate is sourced from PubChem (CID 70909114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).