(2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid

C29H39ClN6O4 — CID 157048947

About (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid

(2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid (PubChem CID 157048947) has the molecular formula C29H39ClN6O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid
• PubChem CID: 157048947
• Molecular Formula: C29H39ClN6O4
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid
• SMILES: C[C@H](CO[C@H](C)C(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C29H39ClN6O4/c1-19(16-40-20(2)28(37)38)34-21-6-8-22(9-7-21)35-27-14-23(24(30)15-32-27)25-4-3-5-26(36-25)33-18-29(17-31)10-12-39-13-11-29/h3-5,14-15,19-22,34H,6-13,16,18H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t19-,20-,21?,22?/m1/s1
• InChIKey: LWDHZIQIQZKYKL-JTVPBKEVSA-N
• XLogP: 4.72
• TPSA: 141.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid?

The IUPAC name of (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid (CID 157048947) is (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid?

The canonical SMILES for (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid is C[C@H](CO[C@H](C)C(=O)O)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid?

The InChIKey is LWDHZIQIQZKYKL-JTVPBKEVSA-N. The full InChI is InChI=1S/C29H39ClN6O4/c1-19(16-40-20(2)28(37)38)34-21-6-8-22(9-7-21)35-27-14-23(24(30)15-32-27)25-4-3-5-26(36-25)33-18-29(17-31)10-12-39-13-11-29/h3-5,14-15,19-22,34H,6-13,16,18H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t19-,20-,21?,22?/m1/s1.

What are the key properties of (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid?

(2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid has a molecular weight of 571.12 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 157048947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).