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

C76H114N20O22S — CID 163056593

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

3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 163056593) has the molecular formula C76H114N20O22S and a molecular weight of 1691.93 g/mol. Its IUPAC name is 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 163056593
• Molecular Formula: C76H114N20O22S
• Molecular Weight: 1691.93 g/mol
• Exact Mass: 1690.81
• IUPAC Name: 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)CC1NC(=O)C(CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C(=O)C(CS(=O)(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC=O)C(C)(C)C)C(C)C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)C(CC(N)=O)NC1=O
• InChI: InChI=1S/C76H114N20O22S/c1-38(2)30-48-64(105)85-50(33-56(78)101)66(107)91-59(41(6)98)73(114)93(11)35-57(102)96(60(42(7)99)74(115)94(12)53(67(108)86-48)26-27-55(77)100)72(113)52(36-119(116,117)118)89-63(104)47(24-18-28-81-75(79)80)84-65(106)49(32-44-34-82-46-23-17-16-22-45(44)46)87-69(110)58(39(3)4)90-70(111)61(76(8,9)10)92-68(109)54-25-19-29-95(54)71(112)51(31-43-20-14-13-15-21-43)88-62(103)40(5)83-37-97/h13-17,20-23,34,37-42,47-54,58-61,82,98-99H,18-19,24-33,35-36H2,1-12H3,(H2,77,100)(H2,78,101)(H,83,97)(H,84,106)(H,85,105)(H,86,108)(H,87,110)(H,88,103)(H,89,104)(H,90,111)(H,91,107)(H,92,109)(H4,79,80,81)(H,116,117,118)/t40?,41-,42+,47?,48?,49?,50?,51?,52?,53?,54?,58?,59+,60-,61?/m1/s1
• InChIKey: DFRDZDZYKIOHJN-ZRAMUUQXSA-N
• XLogP: -5.94
• TPSA: 650.51 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.93
LogP ≤ 5	-5.94
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 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 163056593) is 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid is CC(C)CC1NC(=O)C(CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C(=O)C(CS(=O)(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC=O)C(C)(C)C)C(C)C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)C(CC(N)=O)NC1=O.

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

The InChIKey is DFRDZDZYKIOHJN-ZRAMUUQXSA-N. The full InChI is InChI=1S/C76H114N20O22S/c1-38(2)30-48-64(105)85-50(33-56(78)101)66(107)91-59(41(6)98)73(114)93(11)35-57(102)96(60(42(7)99)74(115)94(12)53(67(108)86-48)26-27-55(77)100)72(113)52(36-119(116,117)118)89-63(104)47(24-18-28-81-75(79)80)84-65(106)49(32-44-34-82-46-23-17-16-22-45(44)46)87-69(110)58(39(3)4)90-70(111)61(76(8,9)10)92-68(109)54-25-19-29-95(54)71(112)51(31-43-20-14-13-15-21-43)88-62(103)40(5)83-37-97/h13-17,20-23,34,37-42,47-54,58-61,82,98-99H,18-19,24-33,35-36H2,1-12H3,(H2,77,100)(H2,78,101)(H,83,97)(H,84,106)(H,85,105)(H,86,108)(H,87,110)(H,88,103)(H,89,104)(H,90,111)(H,91,107)(H,92,109)(H4,79,80,81)(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 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid?

3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 1691.93 g/mol, XLogP of -5.94, 36 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,14S)-11-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-14-[(1R)-1-hydroxyethyl]-2-[(1S)-1-hydroxyethyl]-4,16-dimethyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[[2-[[1-[2-(2-formamidopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 163056593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).