[(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

C45H59N7O14S3 — CID 140818558

About [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

[(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (PubChem CID 140818558) has the molecular formula C45H59N7O14S3 and a molecular weight of 1018.20 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• PubChem CID: 140818558
• Molecular Formula: C45H59N7O14S3
• Molecular Weight: 1018.20 g/mol
• Exact Mass: 1017.33
• IUPAC Name: [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• SMILES: CCN[C@H]1C=C(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC[C@@H](C=O)OC(=O)CCC(=O)Nc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)SC2=C1C[C@H](C)S2(=O)=O
• InChI: InChI=1S/C45H59N7O14S3/c1-9-46-36-21-39(67-45-33(36)18-24(4)68(45,60)61)69(62,63)51-41(56)27(7)65-44(59)28(8)64-23-30(22-53)66-38(55)15-14-37(54)49-29-12-13-34-31(19-29)32(42(57)50-34)20-35-25(5)40(26(6)48-35)43(58)47-16-17-52(10-2)11-3/h12-13,19-22,24,27-28,30,36,46,48H,9-11,14-18,23H2,1-8H3,(H,47,58)(H,49,54)(H,50,57)(H,51,56)/b32-20-/t24-,27-,28-,30+,36-/m0/s1
• InChIKey: AYCRWKICQDPCNI-KCKJWPSKSA-N
• XLogP: 2.79
• TPSA: 294.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.20
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (CID 140818558) is [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is CCN[C@H]1C=C(S(=O)(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)OC[C@@H](C=O)OC(=O)CCC(=O)Nc2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)C(=O)N3)SC2=C1C[C@H](C)S2(=O)=O.

What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The InChIKey is AYCRWKICQDPCNI-KCKJWPSKSA-N. The full InChI is InChI=1S/C45H59N7O14S3/c1-9-46-36-21-39(67-45-33(36)18-24(4)68(45,60)61)69(62,63)51-41(56)27(7)65-44(59)28(8)64-23-30(22-53)66-38(55)15-14-37(54)49-29-12-13-34-31(19-29)32(42(57)50-34)20-35-25(5)40(26(6)48-35)43(58)47-16-17-52(10-2)11-3/h12-13,19-22,24,27-28,30,36,46,48H,9-11,14-18,23H2,1-8H3,(H,47,58)(H,49,54)(H,50,57)(H,51,56)/b32-20-/t24-,27-,28-,30+,36-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

[(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate has a molecular weight of 1018.20 g/mol, XLogP of 2.79, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-1-[(2S)-1-[[(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-6-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-oxopropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 140818558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).