(2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate

C55H65F4N11O11 — CID 166022028

About (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate (PubChem CID 166022028) has the molecular formula C55H65F4N11O11 and a molecular weight of 1132.18 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate
• PubChem CID: 166022028
• Molecular Formula: C55H65F4N11O11
• Molecular Weight: 1132.18 g/mol
• Exact Mass: 1131.48
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)C(C)C)cc4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C55H65F4N11O11/c1-5-18-70(19-6-2)53(76)36-23-34-11-12-35(24-42(34)67-43(60)25-36)50(73)66-38-22-33(27-62-29-38)28-64-55(78)80-30-32-9-13-37(14-10-32)65-51(74)41(8-7-17-63-54(61)77)68-52(75)48(31(3)4)69-44(71)15-20-79-21-16-45(72)81-49-46(58)39(56)26-40(57)47(49)59/h9-14,22-24,26-27,29,31,41,48H,5-8,15-21,25,28,30H2,1-4H3,(H2,60,67)(H,64,78)(H,65,74)(H,66,73)(H,68,75)(H,69,71)(H3,61,63,77)/t41-,48-/m0/s1
• InChIKey: VCMJJOZZIZEXCB-PIYMSIGMSA-N
• XLogP: 6.16
• TPSA: 316.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.18
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate (CID 166022028) is (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)C(C)C)cc4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate?

The InChIKey is VCMJJOZZIZEXCB-PIYMSIGMSA-N. The full InChI is InChI=1S/C55H65F4N11O11/c1-5-18-70(19-6-2)53(76)36-23-34-11-12-35(24-42(34)67-43(60)25-36)50(73)66-38-22-33(27-62-29-38)28-64-55(78)80-30-32-9-13-37(14-10-32)65-51(74)41(8-7-17-63-54(61)77)68-52(75)48(31(3)4)69-44(71)15-20-79-21-16-45(72)81-49-46(58)39(56)26-40(57)47(49)59/h9-14,22-24,26-27,29,31,41,48H,5-8,15-21,25,28,30H2,1-4H3,(H2,60,67)(H,64,78)(H,65,74)(H,66,73)(H,68,75)(H,69,71)(H3,61,63,77)/t41-,48-/m0/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]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-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate has a molecular weight of 1132.18 g/mol, XLogP of 6.16, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[3-[[(2S)-1-[[(2S)-1-[4-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoate is sourced from PubChem (CID 166022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).