(2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid

C65H67F2N13O13S — CID 176768968

About (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid (PubChem CID 176768968) has the molecular formula C65H67F2N13O13S and a molecular weight of 1308.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid
• PubChem CID: 176768968
• Molecular Formula: C65H67F2N13O13S
• Molecular Weight: 1308.39 g/mol
• Exact Mass: 1307.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid
• SMILES: CN(C)/C(N)=N/CCC[C@H](NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
• InChI: InChI=1S/C65H67F2N13O13S/c1-79(2)62(69)71-26-9-15-48(76-54(84)23-22-53(83)75-47-14-8-12-41-42(24-27-70-56(41)47)57(86)73-34-55(85)80-35-64(66,67)32-38(80)33-68)58(87)78-50(28-36-10-4-3-5-11-36)59(88)77-49(60(89)90)13-6-7-25-72-63(94)74-37-16-19-44-43(29-37)61(91)93-65(44)45-20-17-39(81)30-51(45)92-52-31-40(82)18-21-46(52)65/h3-5,8,10-12,14,16-21,24,27,29-31,38,48-50,81-82H,6-7,9,13,15,22-23,25-26,28,32,34-35H2,1-2H3,(H2,69,71)(H,73,86)(H,75,83)(H,76,84)(H,77,88)(H,78,87)(H,89,90)(H2,72,74,94)/t38-,48-,49-,50-/m0/s1
• InChIKey: STPGCSYXASSQSH-NHFXDTCGSA-N
• XLogP: 5.02
• TPSA: 381.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid (CID 176768968) is (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid is CN(C)/C(N)=N/CCC[C@H](NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The InChIKey is STPGCSYXASSQSH-NHFXDTCGSA-N. The full InChI is InChI=1S/C65H67F2N13O13S/c1-79(2)62(69)71-26-9-15-48(76-54(84)23-22-53(83)75-47-14-8-12-41-42(24-27-70-56(41)47)57(86)73-34-55(85)80-35-64(66,67)32-38(80)33-68)58(87)78-50(28-36-10-4-3-5-11-36)59(88)77-49(60(89)90)13-6-7-25-72-63(94)74-37-16-19-44-43(29-37)61(91)93-65(44)45-20-17-39(81)30-51(45)92-52-31-40(82)18-21-46(52)65/h3-5,8,10-12,14,16-21,24,27,29-31,38,48-50,81-82H,6-7,9,13,15,22-23,25-26,28,32,34-35H2,1-2H3,(H2,69,71)(H,73,86)(H,75,83)(H,76,84)(H,77,88)(H,78,87)(H,89,90)(H2,72,74,94)/t38-,48-,49-,50-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid has a molecular weight of 1308.39 g/mol, XLogP of 5.02, 25 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid is sourced from PubChem (CID 176768968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).