(2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C85H128N12O44 — CID 54578522

About (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 54578522) has the molecular formula C85H128N12O44 and a molecular weight of 2022.00 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 54578522
• Molecular Formula: C85H128N12O44
• Molecular Weight: 2022.00 g/mol
• Exact Mass: 2020.81
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCCCNc2c(NCC(CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)(CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)c(=O)c2=O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C85H128N12O44/c1-37(102)94-49-41(106)25-82(77(126)127,138-73(49)61(114)45(110)29-98)134-21-13-5-9-17-86-53-57(69(122)65(53)118)90-33-81(34-91-58-54(66(119)70(58)123)87-18-10-6-14-22-135-83(78(128)129)26-42(107)50(95-38(2)103)74(139-83)62(115)46(111)30-99,35-92-59-55(67(120)71(59)124)88-19-11-7-15-23-136-84(79(130)131)27-43(108)51(96-39(3)104)75(140-84)63(116)47(112)31-100)36-93-60-56(68(121)72(60)125)89-20-12-8-16-24-137-85(80(132)133)28-44(109)52(97-40(4)105)76(141-85)64(117)48(113)32-101/h41-52,61-64,73-76,86-93,98-101,106-117H,5-36H2,1-4H3,(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,61+,62+,63+,64+,73+,74+,75+,76+,82+,83+,84+,85+/m0/s1
• InChIKey: IEUAKRYJWWTSIT-VSYWLQOISA-N
• XLogP: -12.20
• TPSA: 895.92 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 48
• Rotatable Bonds: 64
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.00
LogP ≤ 5	-12.20
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 54578522) is (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCCCNc2c(NCC(CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)(CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)CNc3c(NCCCCCO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)c(=O)c3=O)c(=O)c2=O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is IEUAKRYJWWTSIT-VSYWLQOISA-N. The full InChI is InChI=1S/C85H128N12O44/c1-37(102)94-49-41(106)25-82(77(126)127,138-73(49)61(114)45(110)29-98)134-21-13-5-9-17-86-53-57(69(122)65(53)118)90-33-81(34-91-58-54(66(119)70(58)123)87-18-10-6-14-22-135-83(78(128)129)26-42(107)50(95-38(2)103)74(139-83)62(115)46(111)30-99,35-92-59-55(67(120)71(59)124)88-19-11-7-15-23-136-84(79(130)131)27-43(108)51(96-39(3)104)75(140-84)63(116)47(112)31-100)36-93-60-56(68(121)72(60)125)89-20-12-8-16-24-137-85(80(132)133)28-44(109)52(97-40(4)105)76(141-85)64(117)48(113)32-101/h41-52,61-64,73-76,86-93,98-101,106-117H,5-36H2,1-4H3,(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,61+,62+,63+,64+,73+,74+,75+,76+,82+,83+,84+,85+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 2022.00 g/mol, XLogP of -12.20, 64 rotatable bonds, 32 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 54578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).