(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

C98H162N36O29S — CID 170196552

About (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (PubChem CID 170196552) has the molecular formula C98H162N36O29S and a molecular weight of 2340.66 g/mol. Its IUPAC name is (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• PubChem CID: 170196552
• Molecular Formula: C98H162N36O29S
• Molecular Weight: 2340.66 g/mol
• Exact Mass: 2339.20
• IUPAC Name: (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)[C@@H]2CCCCn3cc(nn3)C[C@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CO)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N2)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O
• InChI: InChI=1S/C98H162N36O29S/c1-55-82(144)127-79(56(2)137)94(156)125-72(51-136)92(154)116-61(81(101)143)14-6-9-32-133-48-58(129-131-133)45-68(89(151)120-65(18-12-28-111-96(104)105)86(148)118-64(84(146)113-55)17-11-27-110-95(102)103)114-77(141)52-163-43-41-161-39-37-159-35-31-109-83(145)62-16-7-10-33-134-49-59(130-132-134)46-69(115-78(142)53-162-42-40-160-38-36-158-34-30-108-76(140)21-4-3-20-74-80-73(54-164-74)126-98(157)128-80)90(152)121-66(19-13-29-112-97(106)107)87(149)124-71(50-135)93(155)122-67(44-57-22-24-60(138)25-23-57)88(150)123-70(47-75(100)139)91(153)119-63(85(147)117-62)15-5-8-26-99/h22-25,48-49,55-56,61-74,79-80,135-138H,3-21,26-47,50-54,99H2,1-2H3,(H2,100,139)(H2,101,143)(H,108,140)(H,109,145)(H,113,146)(H,114,141)(H,115,142)(H,116,154)(H,117,147)(H,118,148)(H,119,153)(H,120,151)(H,121,152)(H,122,155)(H,123,150)(H,124,149)(H,125,156)(H,127,144)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)(H2,126,128,157)/t55-,56?,61+,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,79-,80-/m1/s1
• InChIKey: MPYYFKZZKZLTRE-CBWLITJQSA-N
• XLogP: -13.52
• TPSA: 1002.35 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 40
• Rotatable Bonds: 54
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.66
LogP ≤ 5	-13.52
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	40

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 (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The IUPAC name of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (CID 170196552) is (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

What is the SMILES notation for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The canonical SMILES for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)[C@@H]2CCCCn3cc(nn3)C[C@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CO)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N2)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The InChIKey is MPYYFKZZKZLTRE-CBWLITJQSA-N. The full InChI is InChI=1S/C98H162N36O29S/c1-55-82(144)127-79(56(2)137)94(156)125-72(51-136)92(154)116-61(81(101)143)14-6-9-32-133-48-58(129-131-133)45-68(89(151)120-65(18-12-28-111-96(104)105)86(148)118-64(84(146)113-55)17-11-27-110-95(102)103)114-77(141)52-163-43-41-161-39-37-159-35-31-109-83(145)62-16-7-10-33-134-49-59(130-132-134)46-69(115-78(142)53-162-42-40-160-38-36-158-34-30-108-76(140)21-4-3-20-74-80-73(54-164-74)126-98(157)128-80)90(152)121-66(19-13-29-112-97(106)107)87(149)124-71(50-135)93(155)122-67(44-57-22-24-60(138)25-23-57)88(150)123-70(47-75(100)139)91(153)119-63(85(147)117-62)15-5-8-26-99/h22-25,48-49,55-56,61-74,79-80,135-138H,3-21,26-47,50-54,99H2,1-2H3,(H2,100,139)(H2,101,143)(H,108,140)(H,109,145)(H,113,146)(H,114,141)(H,115,142)(H,116,154)(H,117,147)(H,118,148)(H,119,153)(H,120,151)(H,121,152)(H,122,155)(H,123,150)(H,124,149)(H,125,156)(H,127,144)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)(H2,126,128,157)/t55-,56?,61+,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,79-,80-/m1/s1.

What are the key properties of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide has a molecular weight of 2340.66 g/mol, XLogP of -13.52, 54 rotatable bonds, 34 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is sourced from PubChem (CID 170196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).