(3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide

C91H129N25O19 — CID 146243482

About (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide

(3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide (PubChem CID 146243482) has the molecular formula C91H129N25O19 and a molecular weight of 1877.19 g/mol. Its IUPAC name is (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide
• PubChem CID: 146243482
• Molecular Formula: C91H129N25O19
• Molecular Weight: 1877.19 g/mol
• Exact Mass: 1875.99
• IUPAC Name: (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=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)CNC(=O)C[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C91H129N25O19/c1-10-12-15-32-72-90(135)114(8)70(31-13-11-2)84(129)105-61(30-22-34-97-91(94)95)80(125)106-64(79(124)101-46-74(93)119)42-75(120)100-47-76(121)104-66(37-53-24-16-14-17-25-53)87(132)113(7)52(5)78(123)108-68(41-73(92)118)89(134)116-35-23-33-71(116)85(130)107-63(40-56-45-96-50-102-56)82(127)109-65(36-51(3)4)86(131)112(6)48-77(122)103-62(38-54-43-98-59-28-20-18-26-57(54)59)81(126)111-69(49-117)83(128)110-67(88(133)115(72)9)39-55-44-99-60-29-21-19-27-58(55)60/h14,16-21,24-29,43-45,50-52,61-72,98-99,117H,10-13,15,22-23,30-42,46-49H2,1-9H3,(H2,92,118)(H2,93,119)(H,96,102)(H,100,120)(H,101,124)(H,103,122)(H,104,121)(H,105,129)(H,106,125)(H,107,130)(H,108,123)(H,109,127)(H,110,128)(H,111,126)(H4,94,95,97)/t52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: FSGCKFAANDJPLN-DSMUURMMSA-N
• XLogP: -2.97
• TPSA: 650.22 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.19
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	20
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,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide?

The IUPAC name of (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide (CID 146243482) is (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide.

What is the SMILES notation for (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide?

The canonical SMILES for (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=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)CNC(=O)C[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide?

The InChIKey is FSGCKFAANDJPLN-DSMUURMMSA-N. The full InChI is InChI=1S/C91H129N25O19/c1-10-12-15-32-72-90(135)114(8)70(31-13-11-2)84(129)105-61(30-22-34-97-91(94)95)80(125)106-64(79(124)101-46-74(93)119)42-75(120)100-47-76(121)104-66(37-53-24-16-14-17-25-53)87(132)113(7)52(5)78(123)108-68(41-73(92)118)89(134)116-35-23-33-71(116)85(130)107-63(40-56-45-96-50-102-56)82(127)109-65(36-51(3)4)86(131)112(6)48-77(122)103-62(38-54-43-98-59-28-20-18-26-57(54)59)81(126)111-69(49-117)83(128)110-67(88(133)115(72)9)39-55-44-99-60-29-21-19-27-58(55)60/h14,16-21,24-29,43-45,50-52,61-72,98-99,117H,10-13,15,22-23,30-42,46-49H2,1-9H3,(H2,92,118)(H2,93,119)(H,96,102)(H,100,120)(H,101,124)(H,103,122)(H,104,121)(H,105,129)(H,106,125)(H,107,130)(H,108,123)(H,109,127)(H,110,128)(H,111,126)(H4,94,95,97)/t52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide?

(3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide has a molecular weight of 1877.19 g/mol, XLogP of -2.97, 27 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-22-butyl-19-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-43-(1H-imidazol-5-ylmethyl)-28,34-bis(1H-indol-3-ylmethyl)-6,7,23,26,38-pentamethyl-40-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-25-pentyl-1,4,7,10,13,17,20,23,26,29,32,35,38,41,44-pentadecazabicyclo[44.3.0]nonatetracontane-16-carboxamide is sourced from PubChem (CID 146243482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).