(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

C92H135N13O31S3 — CID 134443361

About (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (PubChem CID 134443361) has the molecular formula C92H135N13O31S3 and a molecular weight of 2015.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
• PubChem CID: 134443361
• Molecular Formula: C92H135N13O31S3
• Molecular Weight: 2015.35 g/mol
• Exact Mass: 2013.85
• IUPAC Name: (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)C2CCCN2C(=O)[C@@H](C)OC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)C(CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C92H135N13O31S3/c1-16-50(8)74-68(106)45-73(113)136-77(49(6)7)76(114)52(10)78(115)96-62(40-47(2)3)84(121)105-37-21-25-65(105)86(123)103(14)67(43-56-27-29-57(132-15)30-28-56)90(130)134-53(11)75(82(119)100-74)101-81(118)66(41-48(4)5)102(13)85(122)64-24-20-36-104(64)83(120)54(12)135-92(131)133-38-39-138-139-46-63(89(128)129)97-79(116)60(42-55-22-18-17-19-23-55)95-80(117)61(44-72(111)112)94-70(108)33-26-51(9)93-69(107)34-31-58(87(124)125)98-91(137)99-59(88(126)127)32-35-71(109)110/h17-19,22-23,27-30,47-54,58-68,74-75,77,106H,16,20-21,24-26,31-46H2,1-15H3,(H,93,107)(H,94,108)(H,95,117)(H,96,115)(H,97,116)(H,100,119)(H,101,118)(H,109,110)(H,111,112)(H,124,125)(H,126,127)(H,128,129)(H2,98,99,137)/t50-,51-,52-,53+,54-,58+,59+,60+,61+,62?,63+,64?,65-,66+,67-,68-,74+,75-,77-/m1/s1
• InChIKey: KEEMLGSZRRVEDX-AWNZYTQASA-N
• XLogP: 2.42
• TPSA: 630.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 46
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.35
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid (CID 134443361) is (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)C2CCCN2C(=O)[C@@H](C)OC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)C(CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

The InChIKey is KEEMLGSZRRVEDX-AWNZYTQASA-N. The full InChI is InChI=1S/C92H135N13O31S3/c1-16-50(8)74-68(106)45-73(113)136-77(49(6)7)76(114)52(10)78(115)96-62(40-47(2)3)84(121)105-37-21-25-65(105)86(123)103(14)67(43-56-27-29-57(132-15)30-28-56)90(130)134-53(11)75(82(119)100-74)101-81(118)66(41-48(4)5)102(13)85(122)64-24-20-36-104(64)83(120)54(12)135-92(131)133-38-39-138-139-46-63(89(128)129)97-79(116)60(42-55-22-18-17-19-23-55)95-80(117)61(44-72(111)112)94-70(108)33-26-51(9)93-69(107)34-31-58(87(124)125)98-91(137)99-59(88(126)127)32-35-71(109)110/h17-19,22-23,27-30,47-54,58-68,74-75,77,106H,16,20-21,24-26,31-46H2,1-15H3,(H,93,107)(H,94,108)(H,95,117)(H,96,115)(H,97,116)(H,100,119)(H,101,118)(H,109,110)(H,111,112)(H,124,125)(H,126,127)(H,128,129)(H2,98,99,137)/t50-,51-,52-,53+,54-,58+,59+,60+,61+,62?,63+,64?,65-,66+,67-,68-,74+,75-,77-/m1/s1.

What are the key properties of (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid?

(2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid has a molecular weight of 2015.35 g/mol, XLogP of 2.42, 46 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[(2R)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[(2R)-1-[2-[[(2S)-1-[[(6R,8R,12R,13S,16R,17S,20R,23R)-13-[(2R)-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]oxycarbonyloxyethyldisulfanyl]-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamothioylamino]pentanedioic acid is sourced from PubChem (CID 134443361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).