(3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane

C117H177N33O26S — CID 157441688

About (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane

(3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane (PubChem CID 157441688) has the molecular formula C117H177N33O26S and a molecular weight of 2493.97 g/mol. Its IUPAC name is (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane.

Molecular Properties

• Compound Name: (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane
• PubChem CID: 157441688
• Molecular Formula: C117H177N33O26S
• Molecular Weight: 2493.97 g/mol
• Exact Mass: 2492.33
• IUPAC Name: (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane
• SMILES: CCC.[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCCOCC(=O)C[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
• InChI: InChI=1S/C114H169N33O26S.C3H8/c1-71(2)51-87-106(159)134-86(28-15-33-123-113(118)119)105(158)135-88(52-72-19-4-3-5-20-72)107(160)133-84(101(115)154)26-11-13-35-145-64-77(141-143-145)53-73(102(155)138-92(55-74-59-124-82-24-8-7-23-81(74)82)111(164)147-36-16-29-94(147)110(163)137-87)54-80(149)66-172-49-47-171-46-45-169-44-43-168-41-40-167-38-18-30-95(150)83-25-10-12-34-146-65-78(142-144-146)58-91(131-99(153)67-173-50-48-170-42-39-166-37-17-22-79(148)21-6-9-31-96-100-93(68-174-96)139-114(165)140-100)109(162)136-89(56-75-60-120-69-127-75)104(157)126-62-97(151)129-85(27-14-32-122-112(116)117)103(156)125-63-98(152)130-90(108(161)132-83)57-76-61-121-70-128-76;1-3-2/h3-5,7-8,19-20,23-24,59-61,64-65,69-71,73,83-94,96,100,124H,6,9-18,21-22,25-58,62-63,66-68H2,1-2H3,(H2,115,154)(H,120,127)(H,121,128)(H,125,156)(H,126,157)(H,129,151)(H,130,152)(H,131,153)(H,132,161)(H,133,160)(H,134,159)(H,135,158)(H,136,162)(H,137,163)(H,138,155)(H4,116,117,122)(H4,118,119,123)(H2,139,140,165);3H2,1-2H3/t73-,83+,84+,85+,86-,87-,88-,89+,90+,91+,92-,93-,94-,96-,100-;/m1./s1
• InChIKey: BRTCCSKOGIFTNB-MYGLGFGHSA-N
• XLogP: -1.40
• TPSA: 837.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 37
• Rotatable Bonds: 58
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.97
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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 (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane?

The IUPAC name of (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane (CID 157441688) is (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane.

What is the SMILES notation for (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane?

The canonical SMILES for (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane is CCC.[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCCOCC(=O)C[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O.

What is the InChIKey of (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane?

The InChIKey is BRTCCSKOGIFTNB-MYGLGFGHSA-N. The full InChI is InChI=1S/C114H169N33O26S.C3H8/c1-71(2)51-87-106(159)134-86(28-15-33-123-113(118)119)105(158)135-88(52-72-19-4-3-5-20-72)107(160)133-84(101(115)154)26-11-13-35-145-64-77(141-143-145)53-73(102(155)138-92(55-74-59-124-82-24-8-7-23-81(74)82)111(164)147-36-16-29-94(147)110(163)137-87)54-80(149)66-172-49-47-171-46-45-169-44-43-168-41-40-167-38-18-30-95(150)83-25-10-12-34-146-65-78(142-144-146)58-91(131-99(153)67-173-50-48-170-42-39-166-37-17-22-79(148)21-6-9-31-96-100-93(68-174-96)139-114(165)140-100)109(162)136-89(56-75-60-120-69-127-75)104(157)126-62-97(151)129-85(27-14-32-122-112(116)117)103(156)125-63-98(152)130-90(108(161)132-83)57-76-61-121-70-128-76;1-3-2/h3-5,7-8,19-20,23-24,59-61,64-65,69-71,73,83-94,96,100,124H,6,9-18,21-22,25-58,62-63,66-68H2,1-2H3,(H2,115,154)(H,120,127)(H,121,128)(H,125,156)(H,126,157)(H,129,151)(H,130,152)(H,131,153)(H,132,161)(H,133,160)(H,134,159)(H,135,158)(H,136,162)(H,137,163)(H,138,155)(H4,116,117,122)(H4,118,119,123)(H2,139,140,165);3H2,1-2H3/t73-,83+,84+,85+,86-,87-,88-,89+,90+,91+,92-,93-,94-,96-,100-;/m1./s1.

What are the key properties of (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane?

(3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane has a molecular weight of 2493.97 g/mol, XLogP of -1.40, 58 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane is sourced from PubChem (CID 157441688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).