2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid

C96H122N22O18S — CID 171425283

About 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 171425283) has the molecular formula C96H122N22O18S and a molecular weight of 1904.23 g/mol. Its IUPAC name is 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid
• PubChem CID: 171425283
• Molecular Formula: C96H122N22O18S
• Molecular Weight: 1904.23 g/mol
• Exact Mass: 1902.90
• IUPAC Name: 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCCOCCOCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C96H122N22O18S/c1-55(2)82-93(133)115-77(85(125)101-38-39-135-40-41-136-52-81(122)123)53-137-54-80(121)109-72(42-57-20-8-6-9-21-57)87(127)111-71(31-19-37-103-96(99)100)94(134)118(5)78(44-58-22-10-7-11-23-58)91(131)117-83(56(3)4)92(132)110-70(30-18-36-102-95(97)98)86(126)113-74(45-60-48-104-67-27-15-12-24-64(60)67)84(124)107-51-79(120)108-75(46-61-49-105-68-28-16-13-25-65(61)68)89(129)112-73(43-59-32-34-63(119)35-33-59)88(128)114-76(90(130)116-82)47-62-50-106-69-29-17-14-26-66(62)69/h6-17,20-29,32-35,48-50,55-56,70-78,82-83,104-106,119H,18-19,30-31,36-47,51-54H2,1-5H3,(H,101,125)(H,107,124)(H,108,120)(H,109,121)(H,110,132)(H,111,127)(H,112,129)(H,113,126)(H,114,128)(H,115,133)(H,116,130)(H,117,131)(H,122,123)(H4,97,98,102)(H4,99,100,103)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-/m0/s1
• InChIKey: OXAZEMRUAPZEOO-UDFJKXPOSA-N
• XLogP: 1.20
• TPSA: 616.67 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.23
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	20

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-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid (CID 171425283) is 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCCOCCOCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid?

The InChIKey is OXAZEMRUAPZEOO-UDFJKXPOSA-N. The full InChI is InChI=1S/C96H122N22O18S/c1-55(2)82-93(133)115-77(85(125)101-38-39-135-40-41-136-52-81(122)123)53-137-54-80(121)109-72(42-57-20-8-6-9-21-57)87(127)111-71(31-19-37-103-96(99)100)94(134)118(5)78(44-58-22-10-7-11-23-58)91(131)117-83(56(3)4)92(132)110-70(30-18-36-102-95(97)98)86(126)113-74(45-60-48-104-67-27-15-12-24-64(60)67)84(124)107-51-79(120)108-75(46-61-49-105-68-28-16-13-25-65(61)68)89(129)112-73(43-59-32-34-63(119)35-33-59)88(128)114-76(90(130)116-82)47-62-50-106-69-29-17-14-26-66(62)69/h6-17,20-29,32-35,48-50,55-56,70-78,82-83,104-106,119H,18-19,30-31,36-47,51-54H2,1-5H3,(H,101,125)(H,107,124)(H,108,120)(H,109,121)(H,110,132)(H,111,127)(H,112,129)(H,113,126)(H,114,128)(H,115,133)(H,116,130)(H,117,131)(H,122,123)(H4,97,98,102)(H4,99,100,103)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-/m0/s1.

What are the key properties of 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 1904.23 g/mol, XLogP of 1.20, 31 rotatable bonds, 23 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(3R,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-30,36-dibenzyl-24,33-bis(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-9,15,21-tris(1H-indol-3-ylmethyl)-31-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,27-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carbonyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171425283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).