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

C40H59N9O15 — CID 174099266

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

methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate (PubChem CID 174099266) has the molecular formula C40H59N9O15 and a molecular weight of 905.96 g/mol. Its IUPAC name is methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate
• PubChem CID: 174099266
• Molecular Formula: C40H59N9O15
• Molecular Weight: 905.96 g/mol
• Exact Mass: 905.41
• IUPAC Name: methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)C1O[C@@H](OC2C(NC(C)=O)[C@H](OC)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1OC)NC(=O)n1ccc2c(N(C)C3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
• InChI: InChI=1S/C40H59N9O15/c1-20-11-15-48(26(52)10-13-41)17-24(20)47(3)34-22-12-16-49(35(22)44-19-43-34)40(58)46-23(37(57)60-5)9-7-8-14-42-36(56)33-32(59-4)29(54)30(55)39(64-33)63-31-27(45-21(2)51)38(61-6)62-25(18-50)28(31)53/h12,16,19-20,23-25,27-33,38-39,50,53-55H,7-11,14-15,17-18H2,1-6H3,(H,42,56)(H,45,51)(H,46,58)/t20-,23+,24?,25?,27?,28-,29?,30?,31?,32+,33?,38-,39-/m1/s1
• InChIKey: GGWQYFPDVBLEMV-IXYQLFHRSA-N
• XLogP: -2.52
• TPSA: 318.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.96
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate (CID 174099266) is methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate.

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

The canonical SMILES for methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)C1O[C@@H](OC2C(NC(C)=O)[C@H](OC)OC(CO)[C@H]2O)C(O)C(O)[C@@H]1OC)NC(=O)n1ccc2c(N(C)C3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.

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

The InChIKey is GGWQYFPDVBLEMV-IXYQLFHRSA-N. The full InChI is InChI=1S/C40H59N9O15/c1-20-11-15-48(26(52)10-13-41)17-24(20)47(3)34-22-12-16-49(35(22)44-19-43-34)40(58)46-23(37(57)60-5)9-7-8-14-42-36(56)33-32(59-4)29(54)30(55)39(64-33)63-31-27(45-21(2)51)38(61-6)62-25(18-50)28(31)53/h12,16,19-20,23-25,27-33,38-39,50,53-55H,7-11,14-15,17-18H2,1-6H3,(H,42,56)(H,45,51)(H,46,58)/t20-,23+,24?,25?,27?,28-,29?,30?,31?,32+,33?,38-,39-/m1/s1.

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

methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate has a molecular weight of 905.96 g/mol, XLogP of -2.52, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-[[(3S,6R)-6-[(3S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]-2-[[4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]hexanoate is sourced from PubChem (CID 174099266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).