(3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C62H59F2N11O20S — CID 163843655

About (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 163843655) has the molecular formula C62H59F2N11O20S and a molecular weight of 1348.27 g/mol. Its IUPAC name is (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 163843655
• Molecular Formula: C62H59F2N11O20S
• Molecular Weight: 1348.27 g/mol
• Exact Mass: 1347.36
• IUPAC Name: (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CSC3CC(=O)N(c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)C3=O)C(=O)O)cccc12
• InChI: InChI=1S/C62H59F2N11O20S/c63-61(64)24-30(25-66)74(28-61)50(81)26-68-54(86)34-15-17-67-53-33(34)4-3-6-39(53)69-47(78)13-14-48(79)70-41(21-51(82)83)56(88)71-40(5-1-2-16-65)55(87)72-42(22-52(84)85)57(89)73-43(59(91)92)27-96-46-23-49(80)75(58(46)90)29-7-10-36-35(18-29)60(93)95-62(36)37-11-8-31(76)19-44(37)94-45-20-32(77)9-12-38(45)62/h3-4,6-12,15,17-20,30,40-43,46,76-77H,1-2,5,13-14,16,21-24,26-28,65H2,(H,68,86)(H,69,78)(H,70,79)(H,71,88)(H,72,87)(H,73,89)(H,82,83)(H,84,85)(H,91,92)/t30?,40?,41-,42-,43?,46?/m0/s1
• InChIKey: OOFJVIKNGCMGDI-DWJKSGEDSA-N
• XLogP: 1.59
• TPSA: 482.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.27
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 163843655) is (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CSC3CC(=O)N(c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)C3=O)C(=O)O)cccc12.

What is the InChIKey of (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OOFJVIKNGCMGDI-DWJKSGEDSA-N. The full InChI is InChI=1S/C62H59F2N11O20S/c63-61(64)24-30(25-66)74(28-61)50(81)26-68-54(86)34-15-17-67-53-33(34)4-3-6-39(53)69-47(78)13-14-48(79)70-41(21-51(82)83)56(88)71-40(5-1-2-16-65)55(87)72-42(22-52(84)85)57(89)73-43(59(91)92)27-96-46-23-49(80)75(58(46)90)29-7-10-36-35(18-29)60(93)95-62(36)37-11-8-31(76)19-44(37)94-45-20-32(77)9-12-38(45)62/h3-4,6-12,15,17-20,30,40-43,46,76-77H,1-2,5,13-14,16,21-24,26-28,65H2,(H,68,86)(H,69,78)(H,70,79)(H,71,88)(H,72,87)(H,73,89)(H,82,83)(H,84,85)(H,91,92)/t30?,40?,41-,42-,43?,46?/m0/s1.

What are the key properties of (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1348.27 g/mol, XLogP of 1.59, 27 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-amino-1-[[(2S)-3-carboxy-1-[[1-carboxy-2-[1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163843655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).