[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

C83H133N13O23 — CID 163115607

About [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 163115607) has the molecular formula C83H133N13O23 and a molecular weight of 1681.04 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
• PubChem CID: 163115607
• Molecular Formula: C83H133N13O23
• Molecular Weight: 1681.04 g/mol
• Exact Mass: 1679.96
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
• SMILES: CCCCCCC[C@@H](O)CC(=O)NC(=O)CC[C@H](NC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@@H]1C
• InChI: InChI=1S/C83H133N13O23/c1-17-19-20-21-22-25-53(97)43-67(102)90-66(101)37-34-55(86-13)74(106)87-56(32-35-64(84)99)75(107)88-57(33-36-65(85)100)82(114)118-51(12)78(110)95-38-23-26-59(95)80(112)93(14)61(41-46(5)6)76(108)92-70-50(11)117-83(115)62(42-52-28-30-54(116-16)31-29-52)94(15)81(113)60-27-24-39-96(60)79(111)58(40-45(3)4)89-73(105)49(10)71(104)72(47(7)8)119-68(103)44-63(98)69(48(9)18-2)91-77(70)109/h28-31,45-51,53,55-63,69-70,72,86,97-98H,17-27,32-44H2,1-16H3,(H2,84,99)(H2,85,100)(H,87,106)(H,88,107)(H,89,105)(H,91,109)(H,92,108)(H,90,101,102)/t48-,49-,50+,51-,53+,55-,56-,57-,58-,59-,60-,61+,62-,63-,69+,70-,72-/m0/s1
• InChIKey: XZZLCOVPRQDKKN-UHRGRLEKSA-N
• XLogP: 1.49
• TPSA: 516.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.04
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The IUPAC name of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 163115607) is [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The canonical SMILES for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is CCCCCCC[C@@H](O)CC(=O)NC(=O)CC[C@H](NC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@@H]1C.

What is the InChIKey of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The InChIKey is XZZLCOVPRQDKKN-UHRGRLEKSA-N. The full InChI is InChI=1S/C83H133N13O23/c1-17-19-20-21-22-25-53(97)43-67(102)90-66(101)37-34-55(86-13)74(106)87-56(32-35-64(84)99)75(107)88-57(33-36-65(85)100)82(114)118-51(12)78(110)95-38-23-26-59(95)80(112)93(14)61(41-46(5)6)76(108)92-70-50(11)117-83(115)62(42-52-28-30-54(116-16)31-29-52)94(15)81(113)60-27-24-39-96(60)79(111)58(40-45(3)4)89-73(105)49(10)71(104)72(47(7)8)119-68(103)44-63(98)69(48(9)18-2)91-77(70)109/h28-31,45-51,53,55-63,69-70,72,86,97-98H,17-27,32-44H2,1-16H3,(H2,84,99)(H2,85,100)(H,87,106)(H,88,107)(H,89,105)(H,91,109)(H,92,108)(H,90,101,102)/t48-,49-,50+,51-,53+,55-,56-,57-,58-,59-,60-,61+,62-,63-,69+,70-,72-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 1681.04 g/mol, XLogP of 1.49, 39 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-[[(3R)-3-hydroxydecanoyl]amino]-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 163115607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).