(2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid

C77H116N20O22S — CID 25076062

About (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid

(2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 25076062) has the molecular formula C77H116N20O22S and a molecular weight of 1705.96 g/mol. Its IUPAC name is (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 25076062
• Molecular Formula: C77H116N20O22S
• Molecular Weight: 1705.96 g/mol
• Exact Mass: 1704.83
• IUPAC Name: (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)C(NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC=O)C(C)(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C77H116N20O22S/c1-39(2)31-48-65(106)91-58(41(4)99)69(110)89-51(34-56(79)101)72(113)95(12)36-57(102)119-42(5)59(74(115)96(13)53(67(108)86-48)27-28-55(78)100)92-66(107)52(37-120(116,117)118)90-63(104)47(25-19-29-82-75(80)81)85-64(105)49(33-44-35-83-46-24-18-17-23-45(44)46)87-70(111)60(76(6,7)8)94-71(112)61(77(9,10)11)93-68(109)54-26-20-30-97(54)73(114)50(32-43-21-15-14-16-22-43)88-62(103)40(3)84-38-98/h14-18,21-24,35,38-42,47-54,58-61,83,99H,19-20,25-34,36-37H2,1-13H3,(H2,78,100)(H2,79,101)(H,84,98)(H,85,105)(H,86,108)(H,87,111)(H,88,103)(H,89,110)(H,90,104)(H,91,106)(H,92,107)(H,93,109)(H,94,112)(H4,80,81,82)(H,116,117,118)/t40-,41-,42-,47+,48-,49-,50+,51+,52-,53+,54+,58+,59?,60?,61?/m1/s1
• InChIKey: HTWCZQTZZWYARO-VWQXBEJVSA-N
• XLogP: -5.24
• TPSA: 648.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.96
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 25076062) is (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid is CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)C(NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC=O)C(C)(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The InChIKey is HTWCZQTZZWYARO-VWQXBEJVSA-N. The full InChI is InChI=1S/C77H116N20O22S/c1-39(2)31-48-65(106)91-58(41(4)99)69(110)89-51(34-56(79)101)72(113)95(12)36-57(102)119-42(5)59(74(115)96(13)53(67(108)86-48)27-28-55(78)100)92-66(107)52(37-120(116,117)118)90-63(104)47(25-19-29-82-75(80)81)85-64(105)49(33-44-35-83-46-24-18-17-23-45(44)46)87-70(111)60(76(6,7)8)94-71(112)61(77(9,10)11)93-68(109)54-26-20-30-97(54)73(114)50(32-43-21-15-14-16-22-43)88-62(103)40(3)84-38-98/h14-18,21-24,35,38-42,47-54,58-61,83,99H,19-20,25-34,36-37H2,1-13H3,(H2,78,100)(H2,79,101)(H,84,98)(H,85,105)(H,86,108)(H,87,111)(H,88,103)(H,89,110)(H,90,104)(H,91,106)(H,92,107)(H,93,109)(H,94,112)(H4,80,81,82)(H,116,117,118)/t40-,41-,42-,47+,48-,49-,50+,51+,52-,53+,54+,58+,59?,60?,61?/m1/s1.

What are the key properties of (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

(2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 1705.96 g/mol, XLogP of -5.24, 35 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(6S,9S,12R,15S,19R)-6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-4,16,19-trimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 25076062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).