(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C69H103N17O14S2 — CID 139494265

About (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 139494265) has the molecular formula C69H103N17O14S2 and a molecular weight of 1458.82 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 139494265
• Molecular Formula: C69H103N17O14S2
• Molecular Weight: 1458.82 g/mol
• Exact Mass: 1457.73
• IUPAC Name: (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCC(=O)NC23CNCCNCC(C)(CNCCNC2)CNCCNC3)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C69H103N17O14S2/c1-42(87)58-66(98)83-55(65(97)85-59(43(2)88)67(99)100)35-102-101-34-54(64(96)80-52(31-45-19-21-48(89)22-20-45)62(94)81-53(33-47-32-46-14-7-8-15-49(46)77-47)63(95)79-50(60(92)84-58)16-9-10-23-70)82-61(93)51(30-44-12-5-4-6-13-44)78-56(90)17-11-18-57(91)86-69-39-74-27-24-71-36-68(3,37-72-25-28-75-40-69)38-73-26-29-76-41-69/h4-8,12-15,19-22,32,42-43,50-55,58-59,71-77,87-89H,9-11,16-18,23-31,33-41,70H2,1-3H3,(H,78,90)(H,79,95)(H,80,96)(H,81,94)(H,82,93)(H,83,98)(H,84,92)(H,85,97)(H,86,91)(H,99,100)/t42?,43?,50-,51+,52-,53+,54-,55-,58-,59-,68?,69?/m0/s1
• InChIKey: IDDGZALKJZDSHK-FARVCQIJSA-N
• XLogP: -3.25
• TPSA: 473.88 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.82
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

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-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 139494265) is (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCC(=O)NC23CNCCNCC(C)(CNCCNC2)CNCCNC3)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is IDDGZALKJZDSHK-FARVCQIJSA-N. The full InChI is InChI=1S/C69H103N17O14S2/c1-42(87)58-66(98)83-55(65(97)85-59(43(2)88)67(99)100)35-102-101-34-54(64(96)80-52(31-45-19-21-48(89)22-20-45)62(94)81-53(33-47-32-46-14-7-8-15-49(46)77-47)63(95)79-50(60(92)84-58)16-9-10-23-70)82-61(93)51(30-44-12-5-4-6-13-44)78-56(90)17-11-18-57(91)86-69-39-74-27-24-71-36-68(3,37-72-25-28-75-40-69)38-73-26-29-76-41-69/h4-8,12-15,19-22,32,42-43,50-55,58-59,71-77,87-89H,9-11,16-18,23-31,33-41,70H2,1-3H3,(H,78,90)(H,79,95)(H,80,96)(H,81,94)(H,82,93)(H,83,98)(H,84,92)(H,85,97)(H,86,91)(H,99,100)/t42?,43?,50-,51+,52-,53+,54-,55-,58-,59-,68?,69?/m0/s1.

What are the key properties of (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1458.82 g/mol, XLogP of -3.25, 23 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-2-ylmethyl)-19-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 139494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).