2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid

C87H109N19O19S — CID 155549983

About 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid

2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid (PubChem CID 155549983) has the molecular formula C87H109N19O19S and a molecular weight of 1757.01 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid
• PubChem CID: 155549983
• Molecular Formula: C87H109N19O19S
• Molecular Weight: 1757.01 g/mol
• Exact Mass: 1755.79
• IUPAC Name: 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-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)c2ccccc2CSC(C)(C)[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/C87H109N19O19S/c1-47(2)72-84(122)106-74(87(5,6)126-45-52-20-10-11-23-59(52)77(115)96-48(3)76(114)98-68(39-71(111)112)81(119)100-66(82(120)104-72)37-54-41-93-61-25-15-13-22-58(54)61)86(124)103-64(35-51-27-29-56(108)30-28-51)79(117)99-65(36-53-40-92-60-24-14-12-21-57(53)60)80(118)101-67(38-55-42-90-46-95-55)83(121)105-73(49(4)107)85(123)102-63(34-50-18-8-7-9-19-50)78(116)94-43-69(109)91-32-33-125-44-70(110)97-62(75(89)113)26-16-17-31-88/h7-15,18-25,27-30,40-42,46-49,62-68,72-74,92-93,107-108H,16-17,26,31-39,43-45,88H2,1-6H3,(H2,89,113)(H,90,95)(H,91,109)(H,94,116)(H,96,115)(H,97,110)(H,98,114)(H,99,117)(H,100,119)(H,101,118)(H,102,123)(H,103,124)(H,104,120)(H,105,121)(H,106,122)(H,111,112)/t48-,49+,62+,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
• InChIKey: ICTIHXPYAYCBNE-FKXKQFSXSA-N
• XLogP: -0.34
• TPSA: 594.66 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.01
LogP ≤ 5	-0.34
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-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid (CID 155549983) is 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-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)c2ccccc2CSC(C)(C)[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-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid?

The InChIKey is ICTIHXPYAYCBNE-FKXKQFSXSA-N. The full InChI is InChI=1S/C87H109N19O19S/c1-47(2)72-84(122)106-74(87(5,6)126-45-52-20-10-11-23-59(52)77(115)96-48(3)76(114)98-68(39-71(111)112)81(119)100-66(82(120)104-72)37-54-41-93-61-25-15-13-22-58(54)61)86(124)103-64(35-51-27-29-56(108)30-28-51)79(117)99-65(36-53-40-92-60-24-14-12-21-57(53)60)80(118)101-67(38-55-42-90-46-95-55)83(121)105-73(49(4)107)85(123)102-63(34-50-18-8-7-9-19-50)78(116)94-43-69(109)91-32-33-125-44-70(110)97-62(75(89)113)26-16-17-31-88/h7-15,18-25,27-30,40-42,46-49,62-68,72-74,92-93,107-108H,16-17,26,31-39,43-45,88H2,1-6H3,(H2,89,113)(H,90,95)(H,91,109)(H,94,116)(H,96,115)(H,97,110)(H,98,114)(H,99,117)(H,100,119)(H,101,118)(H,102,123)(H,103,124)(H,104,120)(H,105,121)(H,106,122)(H,111,112)/t48-,49+,62+,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid?

2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid has a molecular weight of 1757.01 g/mol, XLogP of -0.34, 38 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S)-5-[[(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]-11-(1H-indol-3-ylmethyl)-4,4,17-trimethyl-7,10,13,16,19-pentaoxo-8-propan-2-yl-3-thia-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-14-yl]acetic acid is sourced from PubChem (CID 155549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).