tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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

C54H71FN10O13 — CID 174248703

About tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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-fluorobenzoyl)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 174248703) has the molecular formula C54H71FN10O13 and a molecular weight of 1087.22 g/mol. Its IUPAC name is tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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-fluorobenzoyl)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: 174248703
• Molecular Formula: C54H71FN10O13
• Molecular Weight: 1087.22 g/mol
• Exact Mass: 1086.52
• IUPAC Name: tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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(F)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/C54H71FN10O13/c1-36(66)58-19-7-6-12-45(53(73)78-54(2,3)4)64-52(72)44(11-5-8-20-61-50(70)37-13-16-43(55)38(30-37)32-56)63-47(67)18-24-74-26-28-76-29-27-75-25-22-60-48(68)35-77-40-14-15-41-42(17-21-59-46(41)31-40)51(71)62-34-49(69)65-23-9-10-39(65)33-57/h13-17,21,30-31,39,44-45H,5-12,18-20,22-29,34-35H2,1-4H3,(H,58,66)(H,60,68)(H,61,70)(H,62,71)(H,63,67)(H,64,72)/t39-,44-,45-/m0/s1
• InChIKey: NXTQSVHVXNYETN-DFAAKHNZSA-N
• XLogP: 2.64
• TPSA: 318.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.22
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-fluorobenzoyl)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-fluorobenzoyl)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 174248703) is tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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-fluorobenzoyl)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-fluorobenzoyl)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(F)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-fluorobenzoyl)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 NXTQSVHVXNYETN-DFAAKHNZSA-N. The full InChI is InChI=1S/C54H71FN10O13/c1-36(66)58-19-7-6-12-45(53(73)78-54(2,3)4)64-52(72)44(11-5-8-20-61-50(70)37-13-16-43(55)38(30-37)32-56)63-47(67)18-24-74-26-28-76-29-27-75-25-22-60-48(68)35-77-40-14-15-41-42(17-21-59-46(41)31-40)51(71)62-34-49(69)65-23-9-10-39(65)33-57/h13-17,21,30-31,39,44-45H,5-12,18-20,22-29,34-35H2,1-4H3,(H,58,66)(H,60,68)(H,61,70)(H,62,71)(H,63,67)(H,64,72)/t39-,44-,45-/m0/s1.

What are the key properties of tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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-fluorobenzoyl)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 1087.22 g/mol, XLogP of 2.64, 33 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-6-acetamido-2-[[(2S)-6-[(3-cyano-4-fluorobenzoyl)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 174248703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).