2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid

C71H107N16O26PS2 — CID 24809387

About 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid

2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid (PubChem CID 24809387) has the molecular formula C71H107N16O26PS2 and a molecular weight of 1695.83 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
• PubChem CID: 24809387
• Molecular Formula: C71H107N16O26PS2
• Molecular Weight: 1695.83 g/mol
• Exact Mass: 1694.67
• IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
• SMILES: CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(N)=O)NC1=O
• InChI: InChI=1S/C71H107N16O26PS2/c1-40-63(97)77-41(2)64(98)82-49(34-43-14-18-45(19-15-43)113-114(106,107)108)68(102)85-52(36-60(94)95)70(104)84-51(35-55(72)89)69(103)83-50(33-42-12-16-44(88)17-13-42)67(101)81-48(22-32-115-3)66(100)80-47(65(99)78-40)20-21-57(91)75-24-26-109-28-30-111-37-58(92)76-25-27-110-29-31-112-38-59(93)79-46(62(73)96)9-7-8-23-74-56(90)11-6-4-5-10-54-61-53(39-116-54)86-71(105)87-61/h12-19,40-41,46-54,61,88H,4-11,20-39H2,1-3H3,(H2,72,89)(H2,73,96)(H,74,90)(H,75,91)(H,76,92)(H,77,97)(H,78,99)(H,79,93)(H,80,100)(H,81,101)(H,82,98)(H,83,103)(H,84,104)(H,85,102)(H,94,95)(H2,86,87,105)(H2,106,107,108)/t40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
• InChIKey: WRPCWTKPNIOTEH-ZEXAQCIPSA-N
• XLogP: -4.86
• TPSA: 637.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.83
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid (CID 24809387) is 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid is CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(N)=O)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The InChIKey is WRPCWTKPNIOTEH-ZEXAQCIPSA-N. The full InChI is InChI=1S/C71H107N16O26PS2/c1-40-63(97)77-41(2)64(98)82-49(34-43-14-18-45(19-15-43)113-114(106,107)108)68(102)85-52(36-60(94)95)70(104)84-51(35-55(72)89)69(103)83-50(33-42-12-16-44(88)17-13-42)67(101)81-48(22-32-115-3)66(100)80-47(65(99)78-40)20-21-57(91)75-24-26-109-28-30-111-37-58(92)76-25-27-110-29-31-112-38-59(93)79-46(62(73)96)9-7-8-23-74-56(90)11-6-4-5-10-54-61-53(39-116-54)86-71(105)87-61/h12-19,40-41,46-54,61,88H,4-11,20-39H2,1-3H3,(H2,72,89)(H2,73,96)(H,74,90)(H,75,91)(H,76,92)(H,77,97)(H,78,99)(H,79,93)(H,80,100)(H,81,101)(H,82,98)(H,83,103)(H,84,104)(H,85,102)(H,94,95)(H2,86,87,105)(H2,106,107,108)/t40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid has a molecular weight of 1695.83 g/mol, XLogP of -4.86, 45 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-14-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-5-(2-amino-2-oxoethyl)-8-[(4-hydroxyphenyl)methyl]-17,20-dimethyl-11-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octaoxo-23-[(4-phosphonooxyphenyl)methyl]-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid is sourced from PubChem (CID 24809387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).