[(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate

[(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate (PubChem CID 157303209) has the molecular formula C47H61N5O14S3 and a molecular weight of 1016.23 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate.

Molecular Properties

Compound Name	[(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate
PubChem CID	157303209
Molecular Formula	C47H61N5O14S3
Molecular Weight	1016.23 g/mol
Exact Mass	1015.34
IUPAC Name	[(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate
SMILES	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCC(=O)Cc3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cc21
InChI	InChI=1S/C47H61N5O14S3/c1-10-48-38-19-25(4)69(62,63)47-35(38)23-41(67-47)68(60,61)24-39(54)28(7)65-46(59)30(9)66-45(58)29(8)64-40(55)16-14-32(53)20-31-13-15-36-33(21-31)34(43(56)51-36)22-37-26(5)42(27(6)50-37)44(57)49-17-18-52(11-2)12-3/h13,15,21-23,25,28-30,38,48,50H,10-12,14,16-20,24H2,1-9H3,(H,49,57)(H,51,56)/b34-22-/t25-,28-,29-,30-,38-/m0/s1
InChIKey	NNLDOYVHKXQZSM-AAKULNNLSA-N
XLogP	4.20
TPSA	270.58 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	23
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.23
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate (CID 157303209) is [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate.

What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)CCC(=O)Cc3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cc21.

What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

The InChIKey is NNLDOYVHKXQZSM-AAKULNNLSA-N. The full InChI is InChI=1S/C47H61N5O14S3/c1-10-48-38-19-25(4)69(62,63)47-35(38)23-41(67-47)68(60,61)24-39(54)28(7)65-46(59)30(9)66-45(58)29(8)64-40(55)16-14-32(53)20-31-13-15-36-33(21-31)34(43(56)51-36)22-37-26(5)42(27(6)50-37)44(57)49-17-18-52(11-2)12-3/h13,15,21-23,25,28-30,38,48,50H,10-12,14,16-20,24H2,1-9H3,(H,49,57)(H,51,56)/b34-22-/t25-,28-,29-,30-,38-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate?

Where does this data come from?

All data for [(2S)-1-[(2S)-1-[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 5-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoate is sourced from PubChem (CID 157303209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).