methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate

C28H41N9O5 — CID 166946733

About methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate

methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate (PubChem CID 166946733) has the molecular formula C28H41N9O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate
• PubChem CID: 166946733
• Molecular Formula: C28H41N9O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.32
• IUPAC Name: methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCCN)NC(=O)CCCNC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
• InChI: InChI=1S/C28H41N9O5/c1-19-10-15-36(24(39)9-13-30)17-22(19)35(2)25-20-11-16-37(26(20)33-18-32-25)28(41)31-14-6-8-23(38)34-21(27(40)42-3)7-4-5-12-29/h11,16,18-19,21-22H,4-10,12,14-15,17,29H2,1-3H3,(H,31,41)(H,34,38)/t19-,21+,22+/m1/s1
• InChIKey: TZEOGTSLNZHYGC-HJNYFJLDSA-N
• XLogP: 1.14
• TPSA: 188.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate?

The IUPAC name of methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate (CID 166946733) is methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate.

What is the SMILES notation for methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate?

The canonical SMILES for methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)CCCNC(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.

What is the InChIKey of methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate?

The InChIKey is TZEOGTSLNZHYGC-HJNYFJLDSA-N. The full InChI is InChI=1S/C28H41N9O5/c1-19-10-15-36(24(39)9-13-30)17-22(19)35(2)25-20-11-16-37(26(20)33-18-32-25)28(41)31-14-6-8-23(38)34-21(27(40)42-3)7-4-5-12-29/h11,16,18-19,21-22H,4-10,12,14-15,17,29H2,1-3H3,(H,31,41)(H,34,38)/t19-,21+,22+/m1/s1.

What are the key properties of methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate?

methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate has a molecular weight of 583.69 g/mol, XLogP of 1.14, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]butanoylamino]hexanoate is sourced from PubChem (CID 166946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).