[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate

C115H151F4N17O22S2 — CID 161163033

About [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate (PubChem CID 161163033) has the molecular formula C115H151F4N17O22S2 and a molecular weight of 2263.70 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate
• PubChem CID: 161163033
• Molecular Formula: C115H151F4N17O22S2
• Molecular Weight: 2263.70 g/mol
• Exact Mass: 2262.06
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=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.CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C64H80F4N8O13S.C51H71N9O9S/c1-5-23-75(24-6-2)62(82)46-30-50-44(28-45(31-54(50)73-56(69)32-46)43-12-9-13-48(29-43)90(85,86)76-35-42(36-76)37-77)11-7-8-21-72-64(84)88-38-41-17-15-40(16-18-41)27-55(79)53(14-10-22-71-63(70)83)74-61(81)49(39(3)4)33-47(78)19-25-87-26-20-57(80)89-60-58(67)51(65)34-52(66)59(60)68;1-5-21-59(22-6-2)49(64)40-26-42-38(24-39(27-44(42)57-46(52)28-40)37-12-9-13-41(25-37)70(67,68)60-29-36(30-60)31-61)11-7-8-19-56-51(66)69-32-35-17-15-34(16-18-35)23-45(62)43(14-10-20-55-50(54)65)58-48(63)47(53)33(3)4/h9,12-13,15-18,28-31,34,39,42,49,53,77H,5-8,10-11,14,19-27,32-33,35-38H2,1-4H3,(H2,69,73)(H,72,84)(H,74,81)(H3,70,71,83);9,12-13,15-18,24-27,33,36,43,47,61H,5-8,10-11,14,19-23,28-32,53H2,1-4H3,(H2,52,57)(H,56,66)(H,58,63)(H3,54,55,65)/t49-,53-;43-,47-/m00/s1
• InChIKey: UQECJDKLFWMUCO-HRRZNSTHSA-N
• XLogP: 12.54
• TPSA: 590.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 61
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.70
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

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 [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate (CID 161163033) is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate is CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=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.CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc3)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate?

The InChIKey is UQECJDKLFWMUCO-HRRZNSTHSA-N. The full InChI is InChI=1S/C64H80F4N8O13S.C51H71N9O9S/c1-5-23-75(24-6-2)62(82)46-30-50-44(28-45(31-54(50)73-56(69)32-46)43-12-9-13-48(29-43)90(85,86)76-35-42(36-76)37-77)11-7-8-21-72-64(84)88-38-41-17-15-40(16-18-41)27-55(79)53(14-10-22-71-63(70)83)74-61(81)49(39(3)4)33-47(78)19-25-87-26-20-57(80)89-60-58(67)51(65)34-52(66)59(60)68;1-5-21-59(22-6-2)49(64)40-26-42-38(24-39(27-44(42)57-46(52)28-40)37-12-9-13-41(25-37)70(67,68)60-29-36(30-60)31-61)11-7-8-19-56-51(66)69-32-35-17-15-34(16-18-35)23-45(62)43(14-10-20-55-50(54)65)58-48(63)47(53)33(3)4/h9,12-13,15-18,28-31,34,39,42,49,53,77H,5-8,10-11,14,19-27,32-33,35-38H2,1-4H3,(H2,69,73)(H,72,84)(H,74,81)(H3,70,71,83);9,12-13,15-18,24-27,33,36,43,47,61H,5-8,10-11,14,19-23,28-32,53H2,1-4H3,(H2,52,57)(H,56,66)(H,58,63)(H3,54,55,65)/t49-,53-;43-,47-/m00/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate?

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate has a molecular weight of 2263.70 g/mol, XLogP of 12.54, 61 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butyl]carbamate;(2,3,5,6-tetrafluorophenyl) 3-[(5S)-5-[[(3S)-1-[4-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylcarbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptoxy]propanoate is sourced from PubChem (CID 161163033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).