[(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate

C89H122ClN15O22S4 — CID 126759158

About [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate (PubChem CID 126759158) has the molecular formula C89H122ClN15O22S4 and a molecular weight of 1917.76 g/mol. Its IUPAC name is [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 126759158
• Molecular Formula: C89H122ClN15O22S4
• Molecular Weight: 1917.76 g/mol
• Exact Mass: 1915.75
• IUPAC Name: [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate
• SMILES: CCNC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@@]23O[C@H]2[C@H](C)[C@@H]2C[C@@](O)(NC(=O)O2)[C@H](OC)/C=C\CC(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H]3C)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C89H122ClN15O22S4/c1-12-92-86(120)100-63(39-54-22-14-13-15-23-54)79(113)98-65-46-130-131-47-66(99-84(118)75(53(7)107)102-77(111)61(26-18-19-33-91)95-80(114)64(43-57-45-94-60-25-17-16-24-59(57)60)97-78(112)62(96-81(65)115)40-55-28-30-58(108)31-29-55)82(116)101-74(52(6)106)83(117)93-34-36-129-128-35-32-71(109)104(8)51(5)85(119)127-89-49(3)38-72(110)105(9)67-41-56(42-68(123-10)73(67)90)37-48(2)21-20-27-70(124-11)88(122)44-69(125-87(121)103-88)50(4)76(89)126-89/h13-17,20,22-25,27-31,41-42,45,48-53,61-66,69-70,74-76,94,106-108,122H,12,18-19,21,26,32-40,43-44,46-47,91H2,1-11H3,(H,93,117)(H,95,114)(H,96,115)(H,97,112)(H,98,113)(H,99,118)(H,101,116)(H,102,111)(H,103,121)(H2,92,100,120)/b27-20-/t48?,49-,50+,51-,52+,53+,61-,62-,63+,64+,65-,66-,69-,70+,74-,75-,76-,88-,89+/m0/s1
• InChIKey: ANIQDQBHCVDHQT-AGPZXAFISA-N
• XLogP: 3.97
• TPSA: 532.90 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate (CID 126759158) is [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate is CCNC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCCSSCCC(=O)N(C)[C@@H](C)C(=O)O[C@@]23O[C@H]2[C@H](C)[C@@H]2C[C@@](O)(NC(=O)O2)[C@H](OC)/C=C\CC(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H]3C)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is ANIQDQBHCVDHQT-AGPZXAFISA-N. The full InChI is InChI=1S/C89H122ClN15O22S4/c1-12-92-86(120)100-63(39-54-22-14-13-15-23-54)79(113)98-65-46-130-131-47-66(99-84(118)75(53(7)107)102-77(111)61(26-18-19-33-91)95-80(114)64(43-57-45-94-60-25-17-16-24-59(57)60)97-78(112)62(96-81(65)115)40-55-28-30-58(108)31-29-55)82(116)101-74(52(6)106)83(117)93-34-36-129-128-35-32-71(109)104(8)51(5)85(119)127-89-49(3)38-72(110)105(9)67-41-56(42-68(123-10)73(67)90)37-48(2)21-20-27-70(124-11)88(122)44-69(125-87(121)103-88)50(4)76(89)126-89/h13-17,20,22-25,27-31,41-42,45,48-53,61-66,69-70,74-76,94,106-108,122H,12,18-19,21,26,32-40,43-44,46-47,91H2,1-11H3,(H,93,117)(H,95,114)(H,96,115)(H,97,112)(H,98,113)(H,99,118)(H,101,116)(H,102,111)(H,103,121)(H2,92,100,120)/b27-20-/t48?,49-,50+,51-,52+,53+,61-,62-,63+,64+,65-,66-,69-,70+,74-,75-,76-,88-,89+/m0/s1.

What are the key properties of [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1917.76 g/mol, XLogP of 3.97, 31 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,6S,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,6,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),18-tetraen-5-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(ethylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 126759158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).