N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide

C28H36N8O6 — CID 44503786

About N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 44503786) has the molecular formula C28H36N8O6 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
• PubChem CID: 44503786
• Molecular Formula: C28H36N8O6
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
• SMILES: COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C28H36N8O6/c1-18-13-36(19(2)16-37)27(39)12-20-11-22(30-26(38)15-35-17-29-32-33-35)7-10-24(20)42-25(18)14-34(3)28(40)31-21-5-8-23(41-4)9-6-21/h5-11,17-19,25,37H,12-16H2,1-4H3,(H,30,38)(H,31,40)/t18-,19-,25+/m1/s1
• InChIKey: YDQAKAIPJVTCPN-RRQZXNHTSA-N
• XLogP: 1.63
• TPSA: 164.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?

The IUPAC name of N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide (CID 44503786) is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide.

What is the SMILES notation for N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?

The canonical SMILES for N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide is COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?

The InChIKey is YDQAKAIPJVTCPN-RRQZXNHTSA-N. The full InChI is InChI=1S/C28H36N8O6/c1-18-13-36(19(2)16-37)27(39)12-20-11-22(30-26(38)15-35-17-29-32-33-35)7-10-24(20)42-25(18)14-34(3)28(40)31-21-5-8-23(41-4)9-6-21/h5-11,17-19,25,37H,12-16H2,1-4H3,(H,30,38)(H,31,40)/t18-,19-,25+/m1/s1.

What are the key properties of N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 580.65 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 44503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).