(6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

C98H163N35O29S — CID 170196847

About (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

(6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (PubChem CID 170196847) has the molecular formula C98H163N35O29S and a molecular weight of 2327.66 g/mol. Its IUPAC name is (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• PubChem CID: 170196847
• Molecular Formula: C98H163N35O29S
• Molecular Weight: 2327.66 g/mol
• Exact Mass: 2326.21
• IUPAC Name: (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCOCCOCCOCCOCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C98H163N35O29S/c1-58-84(142)125-81(59(2)135)95(153)123-72(53-134)93(151)117-64(16-7-10-30-132-52-61(127-130-132)47-70(91(149)120-67(18-12-26-110-97(104)105)88(146)119-66(87(145)113-58)17-11-25-109-96(102)103)114-78(138)54-161-44-42-159-37-34-155-32-27-107-77(137)21-4-3-20-75-82-73(56-163-75)124-98(154)126-82)85(143)108-28-33-156-35-36-157-38-39-158-40-41-160-43-45-162-55-79(139)115-71-48-62-51-131(129-128-62)29-9-6-14-63(83(101)141)116-94(152)74-19-13-31-133(74)80(140)50-111-86(144)69(46-60-49-106-57-112-60)122-89(147)65(15-5-8-24-99)118-90(148)68(121-92(71)150)22-23-76(100)136/h49,51-52,57-59,63-75,81-82,134-135H,3-48,50,53-56,99H2,1-2H3,(H2,100,136)(H2,101,141)(H,106,112)(H,107,137)(H,108,143)(H,111,144)(H,113,145)(H,114,138)(H,115,139)(H,116,152)(H,117,151)(H,118,148)(H,119,146)(H,120,149)(H,121,150)(H,122,147)(H,123,153)(H,125,142)(H4,102,103,109)(H4,104,105,110)(H2,124,126,154)/t58-,59?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75+,81-,82+/m0/s1
• InChIKey: CBRIXRFZIQNSQY-RVMMRTSDSA-N
• XLogP: -12.20
• TPSA: 938.34 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 40
• Rotatable Bonds: 56
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.66
LogP ≤ 5	-12.20
H-Bond Donors ≤ 5	29
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,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The IUPAC name of (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (CID 170196847) is (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The canonical SMILES for (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCOCCOCCOCCOCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The InChIKey is CBRIXRFZIQNSQY-RVMMRTSDSA-N. The full InChI is InChI=1S/C98H163N35O29S/c1-58-84(142)125-81(59(2)135)95(153)123-72(53-134)93(151)117-64(16-7-10-30-132-52-61(127-130-132)47-70(91(149)120-67(18-12-26-110-97(104)105)88(146)119-66(87(145)113-58)17-11-25-109-96(102)103)114-78(138)54-161-44-42-159-37-34-155-32-27-107-77(137)21-4-3-20-75-82-73(56-163-75)124-98(154)126-82)85(143)108-28-33-156-35-36-157-38-39-158-40-41-160-43-45-162-55-79(139)115-71-48-62-51-131(129-128-62)29-9-6-14-63(83(101)141)116-94(152)74-19-13-31-133(74)80(140)50-111-86(144)69(46-60-49-106-57-112-60)122-89(147)65(15-5-8-24-99)118-90(148)68(121-92(71)150)22-23-76(100)136/h49,51-52,57-59,63-75,81-82,134-135H,3-48,50,53-56,99H2,1-2H3,(H2,100,136)(H2,101,141)(H,106,112)(H,107,137)(H,108,143)(H,111,144)(H,113,145)(H,114,138)(H,115,139)(H,116,152)(H,117,151)(H,118,148)(H,119,146)(H,120,149)(H,121,150)(H,122,147)(H,123,153)(H,125,142)(H4,102,103,109)(H4,104,105,110)(H2,124,126,154)/t58-,59?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75+,81-,82+/m0/s1.

What are the key properties of (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

(6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide has a molecular weight of 2327.66 g/mol, XLogP of -12.20, 56 rotatable bonds, 29 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,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]-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is sourced from PubChem (CID 170196847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).