N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

C72H89N11O20S3 — CID 167003969

About N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide

N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (PubChem CID 167003969) has the molecular formula C72H89N11O20S3 and a molecular weight of 1524.76 g/mol. Its IUPAC name is N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• PubChem CID: 167003969
• Molecular Formula: C72H89N11O20S3
• Molecular Weight: 1524.76 g/mol
• Exact Mass: 1523.54
• IUPAC Name: N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(CN(C)C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)c2ccc4nc5c(nc4c2)CSC2CCCCCCC(C2)SC5)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C72H89N11O20S3/c1-38-68-48(83-18-21-100-71(97-4)70(83)103-68)26-59(101-38)102-50-28-72(95,27-43-61(50)67(93)63-62(65(43)91)64(90)42-12-9-13-49(96-3)60(42)66(63)92)51-37-106-57(81-51)34-82(2)58(89)33-78-56(88)32-77-55(87)31-76-54(86)30-75-53(85)29-74-52(84)16-19-98-22-23-99-20-17-73-69(94)39-14-15-44-45(24-39)80-47-36-105-41-11-8-6-5-7-10-40(25-41)104-35-46(47)79-44/h9,12-15,24,37-38,40-41,48,50,59,68,70-71,91,93,95H,5-8,10-11,16-23,25-36H2,1-4H3,(H,73,94)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,88)/t38-,40?,41?,48-,50-,59-,68+,70+,71-,72-/m0/s1
• InChIKey: LACLARUBZPTJDP-UELXNJEMSA-N
• XLogP: 3.06
• TPSA: 405.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.76
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The IUPAC name of N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide (CID 167003969) is N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide.

What is the SMILES notation for N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The canonical SMILES for N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(CN(C)C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)c2ccc4nc5c(nc4c2)CSC2CCCCCCC(C2)SC5)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

The InChIKey is LACLARUBZPTJDP-UELXNJEMSA-N. The full InChI is InChI=1S/C72H89N11O20S3/c1-38-68-48(83-18-21-100-71(97-4)70(83)103-68)26-59(101-38)102-50-28-72(95,27-43-61(50)67(93)63-62(65(43)91)64(90)42-12-9-13-49(96-3)60(42)66(63)92)51-37-106-57(81-51)34-82(2)58(89)33-78-56(88)32-77-55(87)31-76-54(86)30-75-53(85)29-74-52(84)16-19-98-22-23-99-20-17-73-69(94)39-14-15-44-45(24-39)80-47-36-105-41-11-8-6-5-7-10-40(25-41)104-35-46(47)79-44/h9,12-15,24,37-38,40-41,48,50,59,68,70-71,91,93,95H,5-8,10-11,16-23,25-36H2,1-4H3,(H,73,94)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,88)/t38-,40?,41?,48-,50-,59-,68+,70+,71-,72-/m0/s1.

What are the key properties of N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide?

N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide has a molecular weight of 1524.76 g/mol, XLogP of 3.06, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[[2-[[2-[[2-[[2-[[2-[methyl-[[4-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide is sourced from PubChem (CID 167003969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).