3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid

C89H117N19O20S — CID 121386481

About 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid

3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid (PubChem CID 121386481) has the molecular formula C89H117N19O20S and a molecular weight of 1805.09 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid
• PubChem CID: 121386481
• Molecular Formula: C89H117N19O20S
• Molecular Weight: 1805.09 g/mol
• Exact Mass: 1803.84
• IUPAC Name: 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C89H117N19O20S/c1-9-10-32-68-86(126)105(5)49-73(112)97-65(45-76(116)117)82(122)103-77(52(2)3)88(128)107(7)69(42-54-25-16-12-17-26-54)83(123)100-62(37-38-75(114)115)84(124)104(4)48-72(111)96-64(44-57-46-94-60-30-21-20-29-59(57)60)81(121)101-63(40-56-33-35-58(109)36-34-56)80(120)99-61(31-22-39-93-89(91)92)79(119)102-67(78(118)95-47-71(90)110)50-129-51-74(113)98-66(41-53-23-14-11-15-24-53)85(125)108(8)70(87(127)106(68)6)43-55-27-18-13-19-28-55/h11-21,23-30,33-36,46,52,61-70,77,94,109H,9-10,22,31-32,37-45,47-51H2,1-8H3,(H2,90,110)(H,95,118)(H,96,111)(H,97,112)(H,98,113)(H,99,120)(H,100,123)(H,101,121)(H,102,119)(H,103,122)(H,114,115)(H,116,117)(H4,91,92,93)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-/m0/s1
• InChIKey: DNMZPYDVMPKZHX-SLKGUQAVSA-N
• XLogP: -0.54
• TPSA: 579.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.09
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	17
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 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid (CID 121386481) is 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid?

The InChIKey is DNMZPYDVMPKZHX-SLKGUQAVSA-N. The full InChI is InChI=1S/C89H117N19O20S/c1-9-10-32-68-86(126)105(5)49-73(112)97-65(45-76(116)117)82(122)103-77(52(2)3)88(128)107(7)69(42-54-25-16-12-17-26-54)83(123)100-62(37-38-75(114)115)84(124)104(4)48-72(111)96-64(44-57-46-94-60-30-21-20-29-59(57)60)81(121)101-63(40-56-33-35-58(109)36-34-56)80(120)99-61(31-22-39-93-89(91)92)79(119)102-67(78(118)95-47-71(90)110)50-129-51-74(113)98-66(41-53-23-14-11-15-24-53)85(125)108(8)70(87(127)106(68)6)43-55-27-18-13-19-28-55/h11-21,23-30,33-36,46,52,61-70,77,94,109H,9-10,22,31-32,37-45,47-51H2,1-8H3,(H2,90,110)(H,95,118)(H,96,111)(H,97,112)(H,98,113)(H,99,120)(H,100,123)(H,101,121)(H,102,119)(H,103,122)(H,114,115)(H,116,117)(H4,91,92,93)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid?

3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid has a molecular weight of 1805.09 g/mol, XLogP of -0.54, 26 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-6-(3-carbamimidamidopropyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid is sourced from PubChem (CID 121386481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).