2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid

C103H131N23O26 — CID 163196130

About 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid

2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid (PubChem CID 163196130) has the molecular formula C103H131N23O26 and a molecular weight of 2107.32 g/mol. Its IUPAC name is 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid
• PubChem CID: 163196130
• Molecular Formula: C103H131N23O26
• Molecular Weight: 2107.32 g/mol
• Exact Mass: 2105.96
• IUPAC Name: 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid
• SMILES: [H]/N=C(\O)CC1/N=C(\O)C(CC(=O)O)/N=C(\O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C(Cc2ccccc2)/N=C(\O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)/N=C(\O)C/N=C(\O)CC(/C(O)=N/C(/C(O)=N/C(Cc2ccccc2)/C(O)=N/C/C(O)=N/C/C(O)=N/C(Cc2ccc(O)cc2)/C(O)=N/C(/C(O)=N/C(Cc2ccccc2)/C(O)=N/C(/C(O)=N/CC(=O)O)C(C)CC)C(C)O)C(C)CC)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C/1O
• InChI: InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107)
• InChIKey: FGFDHTMRQUJDFE-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 831.40 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.32
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	25

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 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid?

The IUPAC name of 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid (CID 163196130) is 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid.

What is the SMILES notation for 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid?

The canonical SMILES for 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid is [H]/N=C(\O)CC1/N=C(\O)C(CC(=O)O)/N=C(\O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C(Cc2ccccc2)/N=C(\O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)/N=C(\O)C/N=C(\O)CC(/C(O)=N/C(/C(O)=N/C(Cc2ccccc2)/C(O)=N/C/C(O)=N/C/C(O)=N/C(Cc2ccc(O)cc2)/C(O)=N/C(/C(O)=N/C(Cc2ccccc2)/C(O)=N/C(/C(O)=N/CC(=O)O)C(C)CC)C(C)O)C(C)CC)/N=C(\O)C(CCCN/C(N)=N/[H])/N=C/1O.

What is the InChIKey of 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid?

The InChIKey is FGFDHTMRQUJDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107).

What are the key properties of 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid?

2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid has a molecular weight of 2107.32 g/mol, XLogP of 11.00, 44 rotatable bonds, 28 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[25-benzyl-13-(3-carbamimidamidopropyl)-10-[N-[1-[1-[2-[2-[1-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]-C-hydroxycarbonimidoyl]-5,8,12,15,18,21,24,27-octahydroxy-16-(2-hydroxy-2-iminoethyl)-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2-oxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,11,14,17,20,23,26-octaen-19-yl]acetic acid is sourced from PubChem (CID 163196130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).