(8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide

C85H122ClN19O19 — CID 158396259

About (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide

(8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide (PubChem CID 158396259) has the molecular formula C85H122ClN19O19 and a molecular weight of 1749.48 g/mol. Its IUPAC name is (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide.

Molecular Properties

• Compound Name: (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide
• PubChem CID: 158396259
• Molecular Formula: C85H122ClN19O19
• Molecular Weight: 1749.48 g/mol
• Exact Mass: 1747.89
• IUPAC Name: (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCn2cc(nn2)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C85H122ClN19O19/c1-45(2)35-56-42-89-61(30-31-68(87)110)71(112)70(111)47(5)91-76(117)66(39-55-41-90-62-40-57(86)26-29-60(55)62)97-77(118)64(38-54-24-27-59(109)28-25-54)96-74(115)50(8)94-82(123)84(11,102-80(121)65(37-53-21-16-15-17-22-53)98-81(122)69(51(9)107)100-78(119)63(36-46(3)4)95-52(10)108)32-18-13-14-19-34-105-43-58(103-104-105)23-20-33-85(12,101-75(56)116)83(124)99-67(44-106)79(120)93-49(7)73(114)92-48(6)72(88)113/h15-17,21-22,24-29,40-41,43,45-51,56,61,63-67,69,89-90,106-107,109H,13-14,18-20,23,30-39,42,44H2,1-12H3,(H2,87,110)(H2,88,113)(H,91,117)(H,92,114)(H,93,120)(H,94,123)(H,95,108)(H,96,115)(H,97,118)(H,98,122)(H,99,124)(H,100,119)(H,101,116)(H,102,121)/t47?,48?,49-,50?,51+,56+,61-,63-,64-,65-,66-,67?,69-,84+,85-/m0/s1
• InChIKey: GXORSQDQUDSDEH-UTMWMFNFSA-N
• XLogP: -0.24
• TPSA: 588.74 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.48
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide?

The IUPAC name of (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide (CID 158396259) is (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide.

What is the SMILES notation for (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide?

The canonical SMILES for (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCn2cc(nn2)CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C)NC1=O)[C@@H](C)O.

What is the InChIKey of (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide?

The InChIKey is GXORSQDQUDSDEH-UTMWMFNFSA-N. The full InChI is InChI=1S/C85H122ClN19O19/c1-45(2)35-56-42-89-61(30-31-68(87)110)71(112)70(111)47(5)91-76(117)66(39-55-41-90-62-40-57(86)26-29-60(55)62)97-77(118)64(38-54-24-27-59(109)28-25-54)96-74(115)50(8)94-82(123)84(11,102-80(121)65(37-53-21-16-15-17-22-53)98-81(122)69(51(9)107)100-78(119)63(36-46(3)4)95-52(10)108)32-18-13-14-19-34-105-43-58(103-104-105)23-20-33-85(12,101-75(56)116)83(124)99-67(44-106)79(120)93-49(7)73(114)92-48(6)72(88)113/h15-17,21-22,24-29,40-41,43,45-51,56,61,63-67,69,89-90,106-107,109H,13-14,18-20,23,30-39,42,44H2,1-12H3,(H2,87,110)(H2,88,113)(H,91,117)(H,92,114)(H,93,120)(H,94,123)(H,95,108)(H,96,115)(H,97,118)(H,98,122)(H,99,124)(H,100,119)(H,101,116)(H,102,121)/t47?,48?,49-,50?,51+,56+,61-,63-,64-,65-,66-,67?,69-,84+,85-/m0/s1.

What are the key properties of (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide?

(8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide has a molecular weight of 1749.48 g/mol, XLogP of -0.24, 29 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,14S,17S,23S,26R,29S)-8-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-23-(3-amino-3-oxopropyl)-17-[(6-chloro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,11,20,29-tetramethyl-26-(2-methylpropyl)-9,12,15,18,21,22,27-heptaoxo-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-diene-29-carboxamide is sourced from PubChem (CID 158396259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).