1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C88H119IN10O32S3 — CID 131981697

About 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 131981697) has the molecular formula C88H119IN10O32S3 and a molecular weight of 2052.06 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• PubChem CID: 131981697
• Molecular Formula: C88H119IN10O32S3
• Molecular Weight: 2052.06 g/mol
• Exact Mass: 2050.62
• IUPAC Name: 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• SMILES: CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCC(C(=O)O)CC2)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)C1OC
• InChI: InChI=1S/C88H119IN10O32S3/c1-16-99(61(105)38-91-85(115)124-39-48-22-24-50(25-23-48)94-80(111)52(35-58(90)102)95-79(110)44(4)93-78(109)43(3)92-59(103)26-27-60(104)98-32-28-49(29-33-98)81(112)113)53-40-123-41-57(71(53)118-11)128-75-69(107)66(45(5)126-84(75)129-56-21-19-17-18-20-31-88(117)37-55(101)67(96-86(116)122-15)64(56)51(88)30-34-132-134-87(8,9)10)97-131-62-36-54(100)77(47(7)125-62)133-82(114)63-42(2)65(89)73(76(121-14)72(63)119-12)130-83-70(108)74(120-13)68(106)46(6)127-83/h17-18,22-25,30,43-47,49,52-54,56-57,62,66,68-71,74-75,77,83-84,97,100,106-108,117H,16,26-29,32-41H2,1-15H3,(H2,90,102)(H,91,115)(H,92,103)(H,93,109)(H,94,111)(H,95,110)(H,96,116)(H,112,113)/b18-17-,51-30+/t43-,44-,45?,46?,47?,52-,53?,54?,56-,57?,62?,66?,68?,69?,70?,71?,74?,75?,77?,83?,84?,88-/m0/s1
• InChIKey: XTDXDOUVMXEXOT-KEGMYPDYSA-N
• XLogP: 1.95
• TPSA: 572.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.06
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 131981697) is 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is CCN(C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCC(C(=O)O)CC2)cc1)C1COCC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)C)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)C1OC.

What is the InChIKey of 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The InChIKey is XTDXDOUVMXEXOT-KEGMYPDYSA-N. The full InChI is InChI=1S/C88H119IN10O32S3/c1-16-99(61(105)38-91-85(115)124-39-48-22-24-50(25-23-48)94-80(111)52(35-58(90)102)95-79(110)44(4)93-78(109)43(3)92-59(103)26-27-60(104)98-32-28-49(29-33-98)81(112)113)53-40-123-41-57(71(53)118-11)128-75-69(107)66(45(5)126-84(75)129-56-21-19-17-18-20-31-88(117)37-55(101)67(96-86(116)122-15)64(56)51(88)30-34-132-134-87(8,9)10)97-131-62-36-54(100)77(47(7)125-62)133-82(114)63-42(2)65(89)73(76(121-14)72(63)119-12)130-83-70(108)74(120-13)68(106)46(6)127-83/h17-18,22-25,30,43-47,49,52-54,56-57,62,66,68-71,74-75,77,83-84,97,100,106-108,117H,16,26-29,32-41H2,1-15H3,(H2,90,102)(H,91,115)(H,92,103)(H,93,109)(H,94,111)(H,95,110)(H,96,116)(H,112,113)/b18-17-,51-30+/t43-,44-,45?,46?,47?,52-,53?,54?,56-,57?,62?,66?,68?,69?,70?,71?,74?,75?,77?,83?,84?,88-/m0/s1.

What are the key properties of 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 2052.06 g/mol, XLogP of 1.95, 38 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[2-[[5-[2-[[(2S,5Z,9R,13E)-13-[2-(tert-butyldisulfanyl)ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-3-yl]oxy-4-methoxyoxan-3-yl]-ethylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 131981697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).