(4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide

C89H122N24O20S — CID 155114852

About (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide

(4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide (PubChem CID 155114852) has the molecular formula C89H122N24O20S and a molecular weight of 1880.17 g/mol. Its IUPAC name is (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide
• PubChem CID: 155114852
• Molecular Formula: C89H122N24O20S
• Molecular Weight: 1880.17 g/mol
• Exact Mass: 1878.90
• IUPAC Name: (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)C2CCCCCCC(C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H122N24O20S/c1-47(2)31-62-87(132)113-42-54(116)36-71(113)83(128)102-60(33-50-38-96-57-19-13-11-17-55(50)57)78(123)107-66(43-114)80(125)106-64(34-51-39-97-58-20-14-12-18-56(51)58)85(130)111(6)70-23-10-8-7-9-22-68(110(5)88(70)133)81(126)101-59(21-15-29-95-89(92)93)77(122)108-67(76(121)98-41-73(91)118)44-134-45-74(119)100-63(32-49-25-27-53(115)28-26-49)84(129)109(4)48(3)75(120)104-65(37-72(90)117)86(131)112-30-16-24-69(112)82(127)103-61(79(124)105-62)35-52-40-94-46-99-52/h11-14,17-20,25-28,38-40,46-48,54,59-71,96-97,114-116H,7-10,15-16,21-24,29-37,41-45H2,1-6H3,(H2,90,117)(H2,91,118)(H,94,99)(H,98,121)(H,100,119)(H,101,126)(H,102,128)(H,103,127)(H,104,120)(H,105,124)(H,106,125)(H,107,123)(H,108,122)(H4,92,93,95)/t48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68?,69-,70?,71-/m0/s1
• InChIKey: BIBPHAPFQUKOLG-SMIXDLERSA-N
• XLogP: -3.96
• TPSA: 661.58 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.17
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

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 (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide?

The IUPAC name of (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide (CID 155114852) is (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide.

What is the SMILES notation for (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide?

The canonical SMILES for (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C2CCCCCCC(C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=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](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide?

The InChIKey is BIBPHAPFQUKOLG-SMIXDLERSA-N. The full InChI is InChI=1S/C89H122N24O20S/c1-47(2)31-62-87(132)113-42-54(116)36-71(113)83(128)102-60(33-50-38-96-57-19-13-11-17-55(50)57)78(123)107-66(43-114)80(125)106-64(34-51-39-97-58-20-14-12-18-56(51)58)85(130)111(6)70-23-10-8-7-9-22-68(110(5)88(70)133)81(126)101-59(21-15-29-95-89(92)93)77(122)108-67(76(121)98-41-73(91)118)44-134-45-74(119)100-63(32-49-25-27-53(115)28-26-49)84(129)109(4)48(3)75(120)104-65(37-72(90)117)86(131)112-30-16-24-69(112)82(127)103-61(79(124)105-62)35-52-40-94-46-99-52/h11-14,17-20,25-28,38-40,46-48,54,59-71,96-97,114-116H,7-10,15-16,21-24,29-37,41-45H2,1-6H3,(H2,90,117)(H2,91,118)(H,94,99)(H,98,121)(H,100,119)(H,101,126)(H,102,128)(H,103,127)(H,104,120)(H,105,124)(H,106,125)(H,107,123)(H,108,122)(H4,92,93,95)/t48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68?,69-,70?,71-/m0/s1.

What are the key properties of (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide?

(4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide has a molecular weight of 1880.17 g/mol, XLogP of -3.96, 20 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S)-N,31-bis(2-amino-2-oxoethyl)-46-(3-carbamimidamidopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-5-ylmethyl)-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,57-tetramethyl-19-(2-methylpropyl)-3,6,9,12,18,21,24,30,33,36,39,45,48,56-tetradecaoxo-41-thia-2,5,8,11,17,20,23,29,32,35,38,44,47,57-tetradecazatetracyclo[47.6.2.013,17.025,29]heptapentacontane-43-carboxamide is sourced from PubChem (CID 155114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).