(2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid

C82H108N14O22S2 — CID 164982178

About (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid

(2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid (PubChem CID 164982178) has the molecular formula C82H108N14O22S2 and a molecular weight of 1705.98 g/mol. Its IUPAC name is (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid
• PubChem CID: 164982178
• Molecular Formula: C82H108N14O22S2
• Molecular Weight: 1705.98 g/mol
• Exact Mass: 1704.72
• IUPAC Name: (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid
• SMILES: CC(O)[C@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)C2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C82H108N14O22S2/c1-49(86-75(110)54-22-25-83-26-23-54)81(116)96-27-11-17-66(96)79(114)84-24-10-9-16-62-78(113)91-74(51(3)98)80(115)90-65(69(102)41-60(50(2)97)82(117)118)48-120-119-47-57(77(112)89-64(37-53-18-20-58(99)21-19-53)67(100)39-55(76(111)88-62)38-56-42-85-61-15-8-7-14-59(56)61)40-68(101)63(36-52-12-5-4-6-13-52)87-70(103)43-92-28-30-93(44-71(104)105)32-34-95(46-73(108)109)35-33-94(31-29-92)45-72(106)107/h4-8,12-15,18-23,25-26,42,49-51,55,57,60,62-66,74,85,97-99H,9-11,16-17,24,27-41,43-48H2,1-3H3,(H,84,114)(H,86,110)(H,87,103)(H,88,111)(H,89,112)(H,90,115)(H,91,113)(H,104,105)(H,106,107)(H,108,109)(H,117,118)/t49-,50?,51?,55+,57+,60+,62+,63-,64+,65+,66?,74+/m1/s1
• InChIKey: IGJGJVMXDKYDRX-ZKEMFZBDSA-N
• XLogP: 0.26
• TPSA: 526.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.98
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid (CID 164982178) is (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid is CC(O)[C@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)C2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid?

The InChIKey is IGJGJVMXDKYDRX-ZKEMFZBDSA-N. The full InChI is InChI=1S/C82H108N14O22S2/c1-49(86-75(110)54-22-25-83-26-23-54)81(116)96-27-11-17-66(96)79(114)84-24-10-9-16-62-78(113)91-74(51(3)98)80(115)90-65(69(102)41-60(50(2)97)82(117)118)48-120-119-47-57(77(112)89-64(37-53-18-20-58(99)21-19-53)67(100)39-55(76(111)88-62)38-56-42-85-61-15-8-7-14-59(56)61)40-68(101)63(36-52-12-5-4-6-13-52)87-70(103)43-92-28-30-93(44-71(104)105)32-34-95(46-73(108)109)35-33-94(31-29-92)45-72(106)107/h4-8,12-15,18-23,25-26,42,49-51,55,57,60,62-66,74,85,97-99H,9-11,16-17,24,27-41,43-48H2,1-3H3,(H,84,114)(H,86,110)(H,87,103)(H,88,111)(H,89,112)(H,90,115)(H,91,113)(H,104,105)(H,106,107)(H,108,109)(H,117,118)/t49-,50?,51?,55+,57+,60+,62+,63-,64+,65+,66?,74+/m1/s1.

What are the key properties of (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid?

(2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid has a molecular weight of 1705.98 g/mol, XLogP of 0.26, 33 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-hydroxyethyl)-4-[(4R,7S,10S,13S,16S,19R)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(3R)-2-oxo-4-phenyl-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-10-[4-[[1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]-1,2-dithia-5,8,11,17-tetrazacycloicos-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 164982178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).