(3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide

C92H122N22O18S — CID 159439849

About (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide (PubChem CID 159439849) has the molecular formula C92H122N22O18S and a molecular weight of 1856.19 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• PubChem CID: 159439849
• Molecular Formula: C92H122N22O18S
• Molecular Weight: 1856.19 g/mol
• Exact Mass: 1854.90
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCc2ccccc2)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H122N22O18S/c1-52(2)35-70-89(130)111(5)47-62(116)38-58(37-59-43-99-65-29-16-14-27-63(59)65)82(123)109-73(48-115)86(127)105-68(39-60-44-100-66-30-17-15-28-64(60)66)76(117)40-57(26-18-25-55-21-10-8-11-22-55)88(129)112(6)53(3)80(121)104-67(31-19-33-98-92(95)96)84(125)110-74(83(124)101-46-78(94)119)49-133-50-79(120)103-71(36-56-23-12-9-13-24-56)90(131)113(7)54(4)81(122)107-72(42-77(93)118)91(132)114-34-20-32-75(114)87(128)106-69(85(126)108-70)41-61-45-97-51-102-61/h8-17,21-24,27-30,43-45,51-54,57-58,67-75,99-100,115H,18-20,25-26,31-42,46-50H2,1-7H3,(H2,93,118)(H2,94,119)(H,97,102)(H,101,124)(H,103,120)(H,104,121)(H,105,127)(H,106,128)(H,107,122)(H,108,126)(H,109,123)(H,110,125)(H4,95,96,98)/t53-,54-,57+,58+,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: UIUSZNYXJVLUII-QCHPFGBKSA-N
• XLogP: -0.64
• TPSA: 605.85 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.19
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide (CID 159439849) is (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCc2ccccc2)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

The InChIKey is UIUSZNYXJVLUII-QCHPFGBKSA-N. The full InChI is InChI=1S/C92H122N22O18S/c1-52(2)35-70-89(130)111(5)47-62(116)38-58(37-59-43-99-65-29-16-14-27-63(59)65)82(123)109-73(48-115)86(127)105-68(39-60-44-100-66-30-17-15-28-64(60)66)76(117)40-57(26-18-25-55-21-10-8-11-22-55)88(129)112(6)53(3)80(121)104-67(31-19-33-98-92(95)96)84(125)110-74(83(124)101-46-78(94)119)49-133-50-79(120)103-71(36-56-23-12-9-13-24-56)90(131)113(7)54(4)81(122)107-72(42-77(93)118)91(132)114-34-20-32-75(114)87(128)106-69(85(126)108-70)41-61-45-97-51-102-61/h8-17,21-24,27-30,43-45,51-54,57-58,67-75,99-100,115H,18-20,25-26,31-42,46-50H2,1-7H3,(H2,93,118)(H2,94,119)(H,97,102)(H,101,124)(H,103,120)(H,104,121)(H,105,127)(H,106,128)(H,107,122)(H,108,126)(H,109,123)(H,110,125)(H4,95,96,98)/t53-,54-,57+,58+,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide has a molecular weight of 1856.19 g/mol, XLogP of -0.64, 24 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24R,27S,30S,33R,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,21,22,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-24-(3-phenylpropyl)-13-thia-1,4,7,10,16,19,22,28,31,37,40,43-dodecazabicyclo[43.3.0]octatetracontane-15-carboxamide is sourced from PubChem (CID 159439849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).