(2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid

C50H63F4N9O13 — CID 170747935

About (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 170747935) has the molecular formula C50H63F4N9O13 and a molecular weight of 1074.10 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 170747935
• Molecular Formula: C50H63F4N9O13
• Molecular Weight: 1074.10 g/mol
• Exact Mass: 1073.45
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)O
• InChI: InChI=1S/C50H63F4N9O13/c1-32(64)56-16-4-3-9-41(49(71)72)62-48(70)40(8-2-5-17-59-46(68)33-10-13-39(51)38(27-33)50(52,53)54)61-43(65)15-21-73-23-25-75-26-24-74-22-19-58-44(66)31-76-35-11-12-36-37(14-18-57-42(36)28-35)47(69)60-30-45(67)63-20-6-7-34(63)29-55/h10-14,18,27-28,34,40-41H,2-9,15-17,19-26,30-31H2,1H3,(H,56,64)(H,58,66)(H,59,68)(H,60,69)(H,61,65)(H,62,70)(H,71,72)/t34-,40-,41-/m0/s1
• InChIKey: MGJDYNYJPOIZQX-QWDUWPBSSA-N
• XLogP: 2.53
• TPSA: 305.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.10
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid (CID 170747935) is (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)NC(=O)CCOCCOCCOCCNC(=O)COc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1)C(=O)O.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is MGJDYNYJPOIZQX-QWDUWPBSSA-N. The full InChI is InChI=1S/C50H63F4N9O13/c1-32(64)56-16-4-3-9-41(49(71)72)62-48(70)40(8-2-5-17-59-46(68)33-10-13-39(51)38(27-33)50(52,53)54)61-43(65)15-21-73-23-25-75-26-24-74-22-19-58-44(66)31-76-35-11-12-36-37(14-18-57-42(36)28-35)47(69)60-30-45(67)63-20-6-7-34(63)29-55/h10-14,18,27-28,34,40-41H,2-9,15-17,19-26,30-31H2,1H3,(H,56,64)(H,58,66)(H,59,68)(H,60,69)(H,61,65)(H,62,70)(H,71,72)/t34-,40-,41-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1074.10 g/mol, XLogP of 2.53, 33 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-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]-6-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 170747935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).