(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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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

C90H149N35O25S — CID 170196657

About (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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 170196657) has the molecular formula C90H149N35O25S and a molecular weight of 2153.47 g/mol. Its IUPAC name is (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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: 170196657
• Molecular Formula: C90H149N35O25S
• Molecular Weight: 2153.47 g/mol
• Exact Mass: 2152.12
• IUPAC Name: (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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](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)NCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)CN(CCC)C(=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/C90H149N35O25S/c1-4-29-123-45-70(130)106-56(76(93)134)15-8-11-30-124-43-55(120-121-124)40-64(85(143)113-61(22-23-68(92)128)83(141)110-58(16-7-10-24-91)82(140)114-62(38-53-41-98-50-104-53)79(137)103-42-73(123)133)107-71(131)47-149-33-28-100-78(136)57-17-9-12-31-125-44-54(119-122-125)39-63(108-72(132)48-150-37-36-148-35-34-147-32-27-99-69(129)21-6-5-20-67-75-66(49-151-67)116-90(146)118-75)84(142)112-60(19-14-26-102-89(96)97)81(139)111-59(18-13-25-101-88(94)95)80(138)105-51(2)77(135)117-74(52(3)127)87(145)115-65(46-126)86(144)109-57/h41,43-44,50-52,56-67,74-75,126-127H,4-40,42,45-49,91H2,1-3H3,(H2,92,128)(H2,93,134)(H,98,104)(H,99,129)(H,100,136)(H,103,137)(H,105,138)(H,106,130)(H,107,131)(H,108,132)(H,109,144)(H,110,141)(H,111,139)(H,112,142)(H,113,143)(H,114,140)(H,115,145)(H,117,135)(H4,94,95,101)(H4,96,97,102)(H2,116,118,146)/t51-,52?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,74-,75+/m0/s1
• InChIKey: KNRBSOZKLPYXQR-NEEOWEQTSA-N
• XLogP: -12.02
• TPSA: 901.42 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.47
LogP ≤ 5	-12.02
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	36

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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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 170196657) is (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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](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)NCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)CN(CCC)C(=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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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 KNRBSOZKLPYXQR-NEEOWEQTSA-N. The full InChI is InChI=1S/C90H149N35O25S/c1-4-29-123-45-70(130)106-56(76(93)134)15-8-11-30-124-43-55(120-121-124)40-64(85(143)113-61(22-23-68(92)128)83(141)110-58(16-7-10-24-91)82(140)114-62(38-53-41-98-50-104-53)79(137)103-42-73(123)133)107-71(131)47-149-33-28-100-78(136)57-17-9-12-31-125-44-54(119-122-125)39-63(108-72(132)48-150-37-36-148-35-34-147-32-27-99-69(129)21-6-5-20-67-75-66(49-151-67)116-90(146)118-75)84(142)112-60(19-14-26-102-89(96)97)81(139)111-59(18-13-25-101-88(94)95)80(138)105-51(2)77(135)117-74(52(3)127)87(145)115-65(46-126)86(144)109-57/h41,43-44,50-52,56-67,74-75,126-127H,4-40,42,45-49,91H2,1-3H3,(H2,92,128)(H2,93,134)(H,98,104)(H,99,129)(H,100,136)(H,103,137)(H,105,138)(H,106,130)(H,107,131)(H,108,132)(H,109,144)(H,110,141)(H,111,139)(H,112,142)(H,113,143)(H,114,140)(H,115,145)(H,117,135)(H4,94,95,101)(H4,96,97,102)(H2,116,118,146)/t51-,52?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,74-,75+/m0/s1.

What are the key properties of (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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,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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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 2153.47 g/mol, XLogP of -12.02, 46 rotatable bonds, 29 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-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 170196657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).