(2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

C30H25F2N5O7S — CID 170963389

About (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 170963389) has the molecular formula C30H25F2N5O7S and a molecular weight of 637.62 g/mol. Its IUPAC name is (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 170963389
• Molecular Formula: C30H25F2N5O7S
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.14
• IUPAC Name: (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
• SMILES: Nc1nc(=O)oc2cc(CNC(=O)[C@@H]3C[C@@H](OC(F)F)CN3C(=O)CNC(=O)c3ccc4c(c3)Oc3ccccc3S4)ccc12
• InChI: InChI=1S/C30H25F2N5O7S/c31-29(32)42-17-11-19(28(40)34-12-15-5-7-18-21(9-15)44-30(41)36-26(18)33)37(14-17)25(38)13-35-27(39)16-6-8-24-22(10-16)43-20-3-1-2-4-23(20)45-24/h1-10,17,19,29H,11-14H2,(H,34,40)(H,35,39)(H2,33,36,41)/t17-,19+/m1/s1
• InChIKey: ADONLWSTMGRJDC-MJGOQNOKSA-N
• XLogP: 3.28
• TPSA: 166.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 170963389) is (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is Nc1nc(=O)oc2cc(CNC(=O)[C@@H]3C[C@@H](OC(F)F)CN3C(=O)CNC(=O)c3ccc4c(c3)Oc3ccccc3S4)ccc12.

What is the InChIKey of (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is ADONLWSTMGRJDC-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H25F2N5O7S/c31-29(32)42-17-11-19(28(40)34-12-15-5-7-18-21(9-15)44-30(41)36-26(18)33)37(14-17)25(38)13-35-27(39)16-6-8-24-22(10-16)43-20-3-1-2-4-23(20)45-24/h1-10,17,19,29H,11-14H2,(H,34,40)(H,35,39)(H2,33,36,41)/t17-,19+/m1/s1.

What are the key properties of (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 637.62 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-amino-2-oxo-1,3-benzoxazin-7-yl)methyl]-4-(difluoromethoxy)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170963389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).