tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate

C56H77N11O13 — CID 174249061

About tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate

tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate (PubChem CID 174249061) has the molecular formula C56H77N11O13 and a molecular weight of 1112.30 g/mol. Its IUPAC name is tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate
• PubChem CID: 174249061
• Molecular Formula: C56H77N11O13
• Molecular Weight: 1112.30 g/mol
• Exact Mass: 1111.57
• IUPAC Name: tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(N(C)C)c(C#N)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C56H77N11O13/c1-38(68)59-21-9-8-14-46(55(75)80-56(2,3)4)65-54(74)45(13-7-10-22-62-52(72)39-15-18-48(66(5)6)40(32-39)34-57)64-49(69)20-26-76-28-30-78-31-29-77-27-24-61-50(70)37-79-42-16-17-43-44(19-23-60-47(43)33-42)53(73)63-36-51(71)67-25-11-12-41(67)35-58/h15-19,23,32-33,41,45-46H,7-14,20-22,24-31,36-37H2,1-6H3,(H,59,68)(H,61,70)(H,62,72)(H,63,73)(H,64,69)(H,65,74)/t41-,45-,46-/m0/s1
• InChIKey: PVRMRLWTNPMFOC-SBUVXGPNSA-N
• XLogP: 2.57
• TPSA: 321.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.30
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate?

The IUPAC name of tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate (CID 174249061) is tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(N(C)C)c(C#N)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate?

The InChIKey is PVRMRLWTNPMFOC-SBUVXGPNSA-N. The full InChI is InChI=1S/C56H77N11O13/c1-38(68)59-21-9-8-14-46(55(75)80-56(2,3)4)65-54(74)45(13-7-10-22-62-52(72)39-15-18-48(66(5)6)40(32-39)34-57)64-49(69)20-26-76-28-30-78-31-29-77-27-24-61-50(70)37-79-42-16-17-43-44(19-23-60-47(43)33-42)53(73)63-36-51(71)67-25-11-12-41(67)35-58/h15-19,23,32-33,41,45-46H,7-14,20-22,24-31,36-37H2,1-6H3,(H,59,68)(H,61,70)(H,62,72)(H,63,73)(H,64,69)(H,65,74)/t41-,45-,46-/m0/s1.

What are the key properties of tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate?

tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate has a molecular weight of 1112.30 g/mol, XLogP of 2.57, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[[3-cyano-4-(dimethylamino)benzoyl]amino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate is sourced from PubChem (CID 174249061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).