3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid

C128H176N20O38S2 — CID 123331136

About 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid

3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid (PubChem CID 123331136) has the molecular formula C128H176N20O38S2 and a molecular weight of 2667.05 g/mol. Its IUPAC name is 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid
• PubChem CID: 123331136
• Molecular Formula: C128H176N20O38S2
• Molecular Weight: 2667.05 g/mol
• Exact Mass: 2665.19
• IUPAC Name: 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid
• SMILES: CC[C@H]1CSSC[C@@H](C(C)=O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2CCCN2C1=O.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCC(=O)NCCC1(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1)C(N)=O
• InChI: InChI=1S/C67H102N14O25.C61H74N6O13S2/c1-69-50(29-45-32-73-48-11-3-2-10-47(45)48)52(83)30-44(31-59(90)91)66(102)81-20-7-13-51(81)65(101)76-34-56(87)74-33-55(86)75-35-57(88)77-49(64(68)100)12-4-5-17-70-58(89)41-106-28-25-103-23-8-9-46(82)40-105-27-26-104-24-19-72-54(85)15-6-14-53(84)71-18-16-67(80(38-62(96)97)39-63(98)99)42-78(36-60(92)93)21-22-79(43-67)37-61(94)95;1-4-38-33-81-82-34-43(35(2)69)28-54(72)50(23-37-13-6-5-7-14-37)66-60(79)46(36(3)70)29-55(73)51(25-41-31-63-48-18-11-9-16-45(41)48)65-59(78)42(32-68)27-53(71)49(20-21-57(75)76)64-58(77)39(24-40-30-62-47-17-10-8-15-44(40)47)26-56(74)52-19-12-22-67(52)61(38)80/h2-3,10-11,32,44,49-51,69,73H,4-9,12-31,33-43H2,1H3,(H2,68,100)(H,70,89)(H,71,84)(H,72,85)(H,74,87)(H,75,86)(H,76,101)(H,77,88)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99);5-11,13-18,30-31,36,38-39,42-43,46,49-52,62-63,68,70H,4,12,19-29,32-34H2,1-3H3,(H,64,77)(H,65,78)(H,66,79)(H,75,76)/t44-,49-,50-,51-;36-,38+,39-,42+,43+,46+,49+,50+,51+,52+/m01/s1
• InChIKey: DAUNJKQJAFJBPB-SYNANDOTSA-N
• XLogP: 0.82
• TPSA: 864.50 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 38
• Rotatable Bonds: 69
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2667.05
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid?

The IUPAC name of 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid (CID 123331136) is 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid.

What is the SMILES notation for 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid?

The canonical SMILES for 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid is CC[C@H]1CSSC[C@@H](C(C)=O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2CCCN2C1=O.CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCC(=O)NCCC1(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C1)C(N)=O.

What is the InChIKey of 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid?

The InChIKey is DAUNJKQJAFJBPB-SYNANDOTSA-N. The full InChI is InChI=1S/C67H102N14O25.C61H74N6O13S2/c1-69-50(29-45-32-73-48-11-3-2-10-47(45)48)52(83)30-44(31-59(90)91)66(102)81-20-7-13-51(81)65(101)76-34-56(87)74-33-55(86)75-35-57(88)77-49(64(68)100)12-4-5-17-70-58(89)41-106-28-25-103-23-8-9-46(82)40-105-27-26-104-24-19-72-54(85)15-6-14-53(84)71-18-16-67(80(38-62(96)97)39-63(98)99)42-78(36-60(92)93)21-22-79(43-67)37-61(94)95;1-4-38-33-81-82-34-43(35(2)69)28-54(72)50(23-37-13-6-5-7-14-37)66-60(79)46(36(3)70)29-55(73)51(25-41-31-63-48-18-11-9-16-45(41)48)65-59(78)42(32-68)27-53(71)49(20-21-57(75)76)64-58(77)39(24-40-30-62-47-17-10-8-15-44(40)47)26-56(74)52-19-12-22-67(52)61(38)80/h2-3,10-11,32,44,49-51,69,73H,4-9,12-31,33-43H2,1H3,(H2,68,100)(H,70,89)(H,71,84)(H,72,85)(H,74,87)(H,75,86)(H,76,101)(H,77,88)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99);5-11,13-18,30-31,36,38-39,42-43,46,49-52,62-63,68,70H,4,12,19-29,32-34H2,1-3H3,(H,64,77)(H,65,78)(H,66,79)(H,75,76)/t44-,49-,50-,51-;36-,38+,39-,42+,43+,46+,49+,50+,51+,52+/m01/s1.

What are the key properties of 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid?

3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid has a molecular weight of 2667.05 g/mol, XLogP of 0.82, 69 rotatable bonds, 23 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,8R,11S,14S,17S,20S,23S,26R,29S)-8-acetyl-11-benzyl-3-ethyl-14-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-17,26-bis(1H-indol-3-ylmethyl)-2,10,13,16,19,22,25,28-octaoxo-5,6-dithia-1,12,18,24-tetrazabicyclo[27.3.0]dotriacontan-23-yl]propanoic acid;(3S,6S)-3-[(2S)-2-[[2-[[2-[[2-[[(2S)-1-amino-6-[[2-[2-[5-[2-[2-[[5-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]-7-(1H-indol-3-yl)-6-(methylamino)-5-oxoheptanoic acid is sourced from PubChem (CID 123331136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).