2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid

C86H107N19O19S — CID 155525774

About 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid

2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid (PubChem CID 155525774) has the molecular formula C86H107N19O19S and a molecular weight of 1742.98 g/mol. Its IUPAC name is 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid
• PubChem CID: 155525774
• Molecular Formula: C86H107N19O19S
• Molecular Weight: 1742.98 g/mol
• Exact Mass: 1741.77
• IUPAC Name: 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)c2ccccc2CSCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C86H107N19O19S/c1-47(2)73-85(122)97-63(29-33-125-45-52-18-8-9-21-59(52)77(114)95-48(3)76(113)98-69(39-72(110)111)82(119)101-67(83(120)104-73)37-54-41-92-61-23-13-11-20-58(54)61)79(116)99-65(35-51-25-27-56(107)28-26-51)80(117)100-66(36-53-40-91-60-22-12-10-19-57(53)60)81(118)102-68(38-55-42-89-46-94-55)84(121)105-74(49(4)106)86(123)103-64(34-50-16-6-5-7-17-50)78(115)93-43-70(108)90-31-32-124-44-71(109)96-62(75(88)112)24-14-15-30-87/h5-13,16-23,25-28,40-42,46-49,62-69,73-74,91-92,106-107H,14-15,24,29-39,43-45,87H2,1-4H3,(H2,88,112)(H,89,94)(H,90,108)(H,93,115)(H,95,114)(H,96,109)(H,97,122)(H,98,113)(H,99,116)(H,100,117)(H,101,119)(H,102,118)(H,103,123)(H,104,120)(H,105,121)(H,110,111)/t48-,49+,62+,63-,64-,65-,66-,67-,68-,69-,73-,74-/m0/s1
• InChIKey: MECGAJSWRHIWLM-DKGUCTRLSA-N
• XLogP: -0.73
• TPSA: 594.66 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.98
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid?

The IUPAC name of 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid (CID 155525774) is 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid.

What is the SMILES notation for 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid?

The canonical SMILES for 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)c2ccccc2CSCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O.

What is the InChIKey of 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid?

The InChIKey is MECGAJSWRHIWLM-DKGUCTRLSA-N. The full InChI is InChI=1S/C86H107N19O19S/c1-47(2)73-85(122)97-63(29-33-125-45-52-18-8-9-21-59(52)77(114)95-48(3)76(113)98-69(39-72(110)111)82(119)101-67(83(120)104-73)37-54-41-92-61-23-13-11-20-58(54)61)79(116)99-65(35-51-25-27-56(107)28-26-51)80(117)100-66(36-53-40-91-60-22-12-10-19-57(53)60)81(118)102-68(38-55-42-89-46-94-55)84(121)105-74(49(4)106)86(123)103-64(34-50-16-6-5-7-17-50)78(115)93-43-70(108)90-31-32-124-44-71(109)96-62(75(88)112)24-14-15-30-87/h5-13,16-23,25-28,40-42,46-49,62-69,73-74,91-92,106-107H,14-15,24,29-39,43-45,87H2,1-4H3,(H2,88,112)(H,89,94)(H,90,108)(H,93,115)(H,95,114)(H,96,109)(H,97,122)(H,98,113)(H,99,116)(H,100,117)(H,101,119)(H,102,118)(H,103,123)(H,104,120)(H,105,121)(H,110,111)/t48-,49+,62+,63-,64-,65-,66-,67-,68-,69-,73-,74-/m0/s1.

What are the key properties of 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid?

2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid has a molecular weight of 1742.98 g/mol, XLogP of -0.73, 38 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S,10S,13S,16S)-16-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-10-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14-pentaoxo-13-propan-2-yl-19-thia-3,6,9,12,15-pentazabicyclo[19.4.0]pentacosa-1(25),21,23-trien-7-yl]acetic acid is sourced from PubChem (CID 155525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).