5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C40H46FN5O4 — CID 11319913

About 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 11319913) has the molecular formula C40H46FN5O4 and a molecular weight of 679.84 g/mol. Its IUPAC name is 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• PubChem CID: 11319913
• Molecular Formula: C40H46FN5O4
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.35
• IUPAC Name: 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
• SMILES: CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(-c2ccccc2C(N)=O)c1)C(=O)NCC(C)C
• InChI: InChI=1S/C40H46FN5O4/c1-5-36(40(50)44-23-25(2)3)43-24-33(19-27-11-7-6-8-12-27)46-39(49)31-21-29(34-13-9-10-14-35(34)37(42)47)20-30(22-31)38(48)45-26(4)28-15-17-32(41)18-16-28/h6-18,20-22,25-26,33,36,43H,5,19,23-24H2,1-4H3,(H2,42,47)(H,44,50)(H,45,48)(H,46,49)/t26?,33-,36-/m0/s1
• InChIKey: FXLQXIHUDBSFTO-CUYIZYRISA-N
• XLogP: 5.56
• TPSA: 142.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 11319913) is 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(-c2ccccc2C(N)=O)c1)C(=O)NCC(C)C.

What is the InChIKey of 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

The InChIKey is FXLQXIHUDBSFTO-CUYIZYRISA-N. The full InChI is InChI=1S/C40H46FN5O4/c1-5-36(40(50)44-23-25(2)3)43-24-33(19-27-11-7-6-8-12-27)46-39(49)31-21-29(34-13-9-10-14-35(34)37(42)47)20-30(22-31)38(48)45-26(4)28-15-17-32(41)18-16-28/h6-18,20-22,25-26,33,36,43H,5,19,23-24H2,1-4H3,(H2,42,47)(H,44,50)(H,45,48)(H,46,49)/t26?,33-,36-/m0/s1.

What are the key properties of 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?

5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 679.84 g/mol, XLogP of 5.56, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11319913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).