(2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate

C62H78F4N10O13S — CID 165375893

About (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate (PubChem CID 165375893) has the molecular formula C62H78F4N10O13S and a molecular weight of 1279.42 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate
• PubChem CID: 165375893
• Molecular Formula: C62H78F4N10O13S
• Molecular Weight: 1279.42 g/mol
• Exact Mass: 1278.54
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)C(C)C)cc3)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C62H78F4N10O13S/c1-5-23-75(24-6-2)60(82)43-29-46-41(27-42(30-50(46)72-51(67)31-43)40-12-9-13-45(28-40)90(85,86)76-33-39(34-76)35-77)11-7-8-21-70-62(84)88-36-38-15-17-44(18-16-38)71-58(80)49(14-10-22-69-61(68)83)73-59(81)56(37(3)4)74-52(78)19-25-87-26-20-53(79)89-57-54(65)47(63)32-48(64)55(57)66/h9,12-13,15-18,27-30,32,37,39,49,56,77H,5-8,10-11,14,19-26,31,33-36H2,1-4H3,(H2,67,72)(H,70,84)(H,71,80)(H,73,81)(H,74,78)(H3,68,69,83)/t49-,56-/m0/s1
• InChIKey: GHIUBDXJUPICJF-OMIWFKFCSA-N
• XLogP: 6.61
• TPSA: 332.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.42
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate (CID 165375893) is (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)C(C)C)cc3)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate?

The InChIKey is GHIUBDXJUPICJF-OMIWFKFCSA-N. The full InChI is InChI=1S/C62H78F4N10O13S/c1-5-23-75(24-6-2)60(82)43-29-46-41(27-42(30-50(46)72-51(67)31-43)40-12-9-13-45(28-40)90(85,86)76-33-39(34-76)35-77)11-7-8-21-70-62(84)88-36-38-15-17-44(18-16-38)71-58(80)49(14-10-22-69-61(68)83)73-59(81)56(37(3)4)74-52(78)19-25-87-26-20-53(79)89-57-54(65)47(63)32-48(64)55(57)66/h9,12-13,15-18,27-30,32,37,39,49,56,77H,5-8,10-11,14,19-26,31,33-36H2,1-4H3,(H2,67,72)(H,70,84)(H,71,80)(H,73,81)(H,74,78)(H3,68,69,83)/t49-,56-/m0/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate has a molecular weight of 1279.42 g/mol, XLogP of 6.61, 33 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate is sourced from PubChem (CID 165375893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).