[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate

C28H35N5O7 — CID 59924986

About [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate

[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 59924986) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 59924986
• Molecular Formula: C28H35N5O7
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.25
• IUPAC Name: [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate
• SMILES: CC[C@H](COC(=O)[C@H](N)C(C)C)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1
• InChI: InChI=1S/C28H35N5O7/c1-5-21(15-38-26(34)25(29)17(2)3)40-28(36)31-13-18-7-6-8-19(11-18)32-27(35)33-20-9-10-22(23(12-20)37-4)24-14-30-16-39-24/h6-12,14,16-17,21,25H,5,13,15,29H2,1-4H3,(H,31,36)(H2,32,33,35)/t21-,25-/m1/s1
• InChIKey: ZGFUVGFBFCVHNL-PXDATVDWSA-N
• XLogP: 4.53
• TPSA: 167.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate (CID 59924986) is [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate is CC[C@H](COC(=O)[C@H](N)C(C)C)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1.

What is the InChIKey of [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate?

The InChIKey is ZGFUVGFBFCVHNL-PXDATVDWSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-5-21(15-38-26(34)25(29)17(2)3)40-28(36)31-13-18-7-6-8-19(11-18)32-27(35)33-20-9-10-22(23(12-20)37-4)24-14-30-16-39-24/h6-12,14,16-17,21,25H,5,13,15,29H2,1-4H3,(H,31,36)(H2,32,33,35)/t21-,25-/m1/s1.

What are the key properties of [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate?

[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 553.62 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 59924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).