N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C35H51N9O13 — CID 174099251

About N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 174099251) has the molecular formula C35H51N9O13 and a molecular weight of 805.84 g/mol. Its IUPAC name is N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 174099251
• Molecular Formula: C35H51N9O13
• Molecular Weight: 805.84 g/mol
• Exact Mass: 805.36
• IUPAC Name: N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CO[C@@H]1OC(CO)[C@@H](O)C(O[C@@H]2OC(C(=O)NCCNC(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)[C@@H](OC)C(O)C2O)C1NC(C)=O
• InChI: InChI=1S/C35H51N9O13/c1-17-7-12-43(22(47)6-9-36)14-20(17)42(3)30-19-8-13-44(31(19)40-16-39-30)35(52)38-11-10-37-32(51)29-28(53-4)25(49)26(50)34(57-29)56-27-23(41-18(2)46)33(54-5)55-21(15-45)24(27)48/h8,13,16-17,20-21,23-29,33-34,45,48-50H,6-7,10-12,14-15H2,1-5H3,(H,37,51)(H,38,52)(H,41,46)/t17-,20+,21?,23?,24-,25?,26?,27?,28+,29?,33-,34-/m1/s1
• InChIKey: NTMAGHJRXQTTMY-BPPLVQANSA-N
• XLogP: -3.23
• TPSA: 292.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.84
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 174099251) is N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is CO[C@@H]1OC(CO)[C@@H](O)C(O[C@@H]2OC(C(=O)NCCNC(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)[C@@H](OC)C(O)C2O)C1NC(C)=O.

What is the InChIKey of N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is NTMAGHJRXQTTMY-BPPLVQANSA-N. The full InChI is InChI=1S/C35H51N9O13/c1-17-7-12-43(22(47)6-9-36)14-20(17)42(3)30-19-8-13-44(31(19)40-16-39-30)35(52)38-11-10-37-32(51)29-28(53-4)25(49)26(50)34(57-29)56-27-23(41-18(2)46)33(54-5)55-21(15-45)24(27)48/h8,13,16-17,20-21,23-29,33-34,45,48-50H,6-7,10-12,14-15H2,1-5H3,(H,37,51)(H,38,52)(H,41,46)/t17-,20+,21?,23?,24-,25?,26?,27?,28+,29?,33-,34-/m1/s1.

What are the key properties of N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 805.84 g/mol, XLogP of -3.23, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 174099251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).