[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C95H156N16O35 — CID 167299506

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 167299506) has the molecular formula C95H156N16O35 and a molecular weight of 2082.37 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 167299506
• Molecular Formula: C95H156N16O35
• Molecular Weight: 2082.37 g/mol
• Exact Mass: 2081.09
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCCCOc1nc(N)c2nc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)n(Cc3ccccc3)c2n1
• InChI: InChI=1S/C95H156N16O35/c1-6-7-35-144-92-105-86(96)81-87(106-92)111(60-67-17-10-8-11-18-67)93(104-81)146-95(131)108(5)33-32-107(4)94(130)145-65-68-22-24-69(25-23-68)100-88(126)71(20-16-30-99-91(97)129)102-90(128)80(66(2)3)103-89(127)70(101-77(119)21-12-9-15-31-110-78(120)26-27-79(110)121)19-13-14-29-98-76(118)28-36-132-38-40-134-42-44-136-46-48-138-50-52-140-54-56-142-58-59-143-57-55-141-53-51-139-49-47-137-45-43-135-41-39-133-37-34-109(61-72(114)82(122)84(124)74(116)63-112)62-73(115)83(123)85(125)75(117)64-113/h8,10-11,17-18,22-27,66,70-75,80,82-85,112-117,122-125H,6-7,9,12-16,19-21,28-65H2,1-5H3,(H,98,118)(H,100,126)(H,101,119)(H,102,128)(H,103,127)(H2,96,105,106)(H3,97,99,129)/t70-,71-,72-,73-,74+,75+,80-,82+,83+,84+,85+/m0/s1
• InChIKey: KISZQUAJMJQRGU-HOVVMCPKSA-N
• XLogP: -2.63
• TPSA: 692.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 41
• Rotatable Bonds: 86
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.37
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 167299506) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CCCCOc1nc(N)c2nc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)n(Cc3ccccc3)c2n1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is KISZQUAJMJQRGU-HOVVMCPKSA-N. The full InChI is InChI=1S/C95H156N16O35/c1-6-7-35-144-92-105-86(96)81-87(106-92)111(60-67-17-10-8-11-18-67)93(104-81)146-95(131)108(5)33-32-107(4)94(130)145-65-68-22-24-69(25-23-68)100-88(126)71(20-16-30-99-91(97)129)102-90(128)80(66(2)3)103-89(127)70(101-77(119)21-12-9-15-31-110-78(120)26-27-79(110)121)19-13-14-29-98-76(118)28-36-132-38-40-134-42-44-136-46-48-138-50-52-140-54-56-142-58-59-143-57-55-141-53-51-139-49-47-137-45-43-135-41-39-133-37-34-109(61-72(114)82(122)84(124)74(116)63-112)62-73(115)83(123)85(125)75(117)64-113/h8,10-11,17-18,22-27,66,70-75,80,82-85,112-117,122-125H,6-7,9,12-16,19-21,28-65H2,1-5H3,(H,98,118)(H,100,126)(H,101,119)(H,102,128)(H,103,127)(H2,96,105,106)(H3,97,99,129)/t70-,71-,72-,73-,74+,75+,80-,82+,83+,84+,85+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 2082.37 g/mol, XLogP of -2.63, 86 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167299506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).