2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid

C56H70N6O28 — CID 11423456

About 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid

2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid (PubChem CID 11423456) has the molecular formula C56H70N6O28 and a molecular weight of 1275.19 g/mol. Its IUPAC name is 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid
• PubChem CID: 11423456
• Molecular Formula: C56H70N6O28
• Molecular Weight: 1275.19 g/mol
• Exact Mass: 1274.42
• IUPAC Name: 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid
• SMILES: CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)O)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4C(=O)NCC(=O)O)cc(/N=N/c4cc(CO[C@@H]5[C@H]6OC(C)(C)O[C@H]6O[C@@H]5C(=O)NCC(=O)O)cc(CO[C@@H]5[C@H]6OC(C)(C)O[C@H]6O[C@@H]5C(=O)NCC(=O)O)c4)c3)[C@H]2O1
• InChI: InChI=1S/C56H70N6O28/c1-53(2)83-41-33(37(79-49(41)87-53)45(71)57-15-29(63)64)75-19-23-9-24(20-76-34-38(46(72)58-16-30(65)66)80-50-42(34)84-54(3,4)88-50)12-27(11-23)61-62-28-13-25(21-77-35-39(47(73)59-17-31(67)68)81-51-43(35)85-55(5,6)89-51)10-26(14-28)22-78-36-40(48(74)60-18-32(69)70)82-52-44(36)86-56(7,8)90-52/h9-14,33-44,49-52H,15-22H2,1-8H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b62-61+/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,49+,50+,51+,52+/m0/s1
• InChIKey: WKLYVFDOSNQEEN-BLIXBIMLSA-N
• XLogP: -0.05
• TPSA: 438.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.19
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid (CID 11423456) is 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid is CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)O)[C@H](OCc3cc(CO[C@@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4C(=O)NCC(=O)O)cc(/N=N/c4cc(CO[C@@H]5[C@H]6OC(C)(C)O[C@H]6O[C@@H]5C(=O)NCC(=O)O)cc(CO[C@@H]5[C@H]6OC(C)(C)O[C@H]6O[C@@H]5C(=O)NCC(=O)O)c4)c3)[C@H]2O1.

What is the InChIKey of 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid?

The InChIKey is WKLYVFDOSNQEEN-BLIXBIMLSA-N. The full InChI is InChI=1S/C56H70N6O28/c1-53(2)83-41-33(37(79-49(41)87-53)45(71)57-15-29(63)64)75-19-23-9-24(20-76-34-38(46(72)58-16-30(65)66)80-50-42(34)84-54(3,4)88-50)12-27(11-23)61-62-28-13-25(21-77-35-39(47(73)59-17-31(67)68)81-51-43(35)85-55(5,6)89-51)10-26(14-28)22-78-36-40(48(74)60-18-32(69)70)82-52-44(36)86-56(7,8)90-52/h9-14,33-44,49-52H,15-22H2,1-8H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b62-61+/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,49+,50+,51+,52+/m0/s1.

What are the key properties of 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid?

2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid has a molecular weight of 1275.19 g/mol, XLogP of -0.05, 26 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 11423456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).