2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane

C54H81N15O16S — CID 159194692

About 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane

2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane (PubChem CID 159194692) has the molecular formula C54H81N15O16S and a molecular weight of 1228.40 g/mol. Its IUPAC name is 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane
• PubChem CID: 159194692
• Molecular Formula: C54H81N15O16S
• Molecular Weight: 1228.40 g/mol
• Exact Mass: 1227.57
• IUPAC Name: 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane
• SMILES: CC.C[C@@H]1NC(=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(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C52H75N15O16S.C2H6/c1-29-47(75)56-24-42(70)58-37(22-44(72)73)50(78)62-38(26-68)51(79)61-35(20-30-23-55-33-9-3-2-8-32(30)33)49(77)60-34(46(53)74)10-6-7-14-67-25-31(65-66-67)21-36(48(76)57-29)59-43(71)27-83-19-18-82-17-16-81-15-13-54-41(69)12-5-4-11-40-45-39(28-84-40)63-52(80)64-45;1-2/h2-3,8-9,23,25,29,34-40,45,55,68H,4-7,10-22,24,26-28H2,1H3,(H2,53,74)(H,54,69)(H,56,75)(H,57,76)(H,58,70)(H,59,71)(H,60,77)(H,61,79)(H,62,78)(H,72,73)(H2,63,64,80);1-2H3/t29-,34-,35-,36-,37-,38-,39+,40+,45+;/m0./s1
• InChIKey: KONAPYIEZDOKGD-AOTFTUDPSA-N
• XLogP: -3.36
• TPSA: 448.74 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.40
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane?

The IUPAC name of 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane (CID 159194692) is 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane.

What is the SMILES notation for 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane?

The canonical SMILES for 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane is CC.C[C@@H]1NC(=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(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane?

The InChIKey is KONAPYIEZDOKGD-AOTFTUDPSA-N. The full InChI is InChI=1S/C52H75N15O16S.C2H6/c1-29-47(75)56-24-42(70)58-37(22-44(72)73)50(78)62-38(26-68)51(79)61-35(20-30-23-55-33-9-3-2-8-32(30)33)49(77)60-34(46(53)74)10-6-7-14-67-25-31(65-66-67)21-36(48(76)57-29)59-43(71)27-83-19-18-82-17-16-81-15-13-54-41(69)12-5-4-11-40-45-39(28-84-40)63-52(80)64-45;1-2/h2-3,8-9,23,25,29,34-40,45,55,68H,4-7,10-22,24,26-28H2,1H3,(H2,53,74)(H,54,69)(H,56,75)(H,57,76)(H,58,70)(H,59,71)(H,60,77)(H,61,79)(H,62,78)(H,72,73)(H2,63,64,80);1-2H3/t29-,34-,35-,36-,37-,38-,39+,40+,45+;/m0./s1.

What are the key properties of 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane?

2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane has a molecular weight of 1228.40 g/mol, XLogP of -3.36, 23 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9S,12S,15S,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]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-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-dien-15-yl]acetic acid;ethane is sourced from PubChem (CID 159194692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).