3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid

C80H120N20O21S4 — CID 164889132

About 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid

3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid (PubChem CID 164889132) has the molecular formula C80H120N20O21S4 and a molecular weight of 1826.23 g/mol. Its IUPAC name is 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid
• PubChem CID: 164889132
• Molecular Formula: C80H120N20O21S4
• Molecular Weight: 1826.23 g/mol
• Exact Mass: 1824.78
• IUPAC Name: 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid
• SMILES: C=C1NC(=O)C2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4NC(=O)[C@@H](N)CS[C@H]4C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)[C@H](C)SC[C@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N/C=C\S[C@H]2C
• InChI: InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24-/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1
• InChIKey: JSWKNDSDVHJUKY-MNVIWFPGSA-N
• XLogP: -4.75
• TPSA: 607.43 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.23
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid (CID 164889132) is 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid is C=C1NC(=O)C2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4NC(=O)[C@@H](N)CS[C@H]4C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)[C@H](C)SC[C@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N/C=C\S[C@H]2C.

What is the InChIKey of 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid?

The InChIKey is JSWKNDSDVHJUKY-MNVIWFPGSA-N. The full InChI is InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24-/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1.

What are the key properties of 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid?

3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid has a molecular weight of 1826.23 g/mol, XLogP of -4.75, 18 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,8S,11R,14S,17Z,20S,26S)-7-[[(3S,6S,7S,10R,13S,28S)-6-[[(2S)-2-[[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-7-methyl-3-(2-methylpropyl)-2,5,12,15,18,21,24,27-octaoxo-13-propan-2-yl-8-thia-1,4,11,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-14-[(2R)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid is sourced from PubChem (CID 164889132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).