(4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid

C82H112N20O22S — CID 155559565

About (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 155559565) has the molecular formula C82H112N20O22S and a molecular weight of 1761.98 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 155559565
• Molecular Formula: C82H112N20O22S
• Molecular Weight: 1761.98 g/mol
• Exact Mass: 1760.80
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C82H112N20O22S/c1-43(103)69-80(123)98-61(38-50-40-89-53-16-8-7-15-52(50)53)77(120)94-56(24-27-64(84)107)73(116)99-63(42-125-34-30-58(91-45(3)105)74(117)93-57(75(118)101-69)25-28-65(85)108)78(121)95-59(36-46-19-22-51(106)23-20-46)76(119)96-60(37-47-18-21-48-13-5-6-14-49(48)35-47)79(122)102-82(4,31-10-11-32-83)81(124)100-55(17-9-12-33-88-44(2)104)72(115)97-62(39-66(86)109)71(114)90-41-67(110)92-54(70(87)113)26-29-68(111)112/h5-8,13-16,18-23,35,40,43,54-63,69,89,103,106H,9-12,17,24-34,36-39,41-42,83H2,1-4H3,(H2,84,107)(H2,85,108)(H2,86,109)(H2,87,113)(H,88,104)(H,90,114)(H,91,105)(H,92,110)(H,93,117)(H,94,120)(H,95,121)(H,96,119)(H,97,115)(H,98,123)(H,99,116)(H,100,124)(H,101,118)(H,102,122)(H,111,112)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,82+/m1/s1
• InChIKey: LEVQINSPHCIVBH-QHVIXFBOSA-N
• XLogP: -4.89
• TPSA: 699.33 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.98
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (CID 155559565) is (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is LEVQINSPHCIVBH-QHVIXFBOSA-N. The full InChI is InChI=1S/C82H112N20O22S/c1-43(103)69-80(123)98-61(38-50-40-89-53-16-8-7-15-52(50)53)77(120)94-56(24-27-64(84)107)73(116)99-63(42-125-34-30-58(91-45(3)105)74(117)93-57(75(118)101-69)25-28-65(85)108)78(121)95-59(36-46-19-22-51(106)23-20-46)76(119)96-60(37-47-18-21-48-13-5-6-14-49(48)35-47)79(122)102-82(4,31-10-11-32-83)81(124)100-55(17-9-12-33-88-44(2)104)72(115)97-62(39-66(86)109)71(114)90-41-67(110)92-54(70(87)113)26-29-68(111)112/h5-8,13-16,18-23,35,40,43,54-63,69,89,103,106H,9-12,17,24-34,36-39,41-42,83H2,1-4H3,(H2,84,107)(H2,85,108)(H2,86,109)(H2,87,113)(H,88,104)(H,90,114)(H,91,105)(H,92,110)(H,93,117)(H,94,120)(H,95,121)(H,96,119)(H,97,115)(H,98,123)(H,99,116)(H,100,124)(H,101,118)(H,102,122)(H,111,112)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,82+/m1/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 1761.98 g/mol, XLogP of -4.89, 43 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 155559565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).