5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide

C28H39N5O3 — CID 42481549

About 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide

5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (PubChem CID 42481549) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• PubChem CID: 42481549
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
• SMILES: COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C(C)C)cc2)CC3)o1
• InChI: InChI=1S/C28H39N5O3/c1-19(2)16-24(29-28(34)25-11-10-23(36-25)18-35-5)27-31-30-26-12-13-32(14-15-33(26)27)17-21-6-8-22(9-7-21)20(3)4/h6-11,19-20,24H,12-18H2,1-5H3,(H,29,34)/t24-/m0/s1
• InChIKey: UIJARWJGDONLCU-DEOSSOPVSA-N
• XLogP: 4.72
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide?

The IUPAC name of 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide (CID 42481549) is 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide.

What is the SMILES notation for 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide?

The canonical SMILES for 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide is COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C(C)C)cc2)CC3)o1.

What is the InChIKey of 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide?

The InChIKey is UIJARWJGDONLCU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-19(2)16-24(29-28(34)25-11-10-23(36-25)18-35-5)27-31-30-26-12-13-32(14-15-33(26)27)17-21-6-8-22(9-7-21)20(3)4/h6-11,19-20,24H,12-18H2,1-5H3,(H,29,34)/t24-/m0/s1.

What are the key properties of 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide?

5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide is sourced from PubChem (CID 42481549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).