methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C30H44N4O5 — CID 67023473

IUPACmethyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)CC[C@@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1
InChIInChI=1S/C30H44N4O5/c1-30(2,3)38-20-26(29(36)37-4)34-27(35)16-15-25(21-11-7-5-8-12-21)32-18-22-17-28(33-19-24(22)31)39-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,25-26,32H,5,7-8,11-12,15-16,18,20,31H2,1-4H3,(H,34,35)/t25-,26?/m1/s1
InChIKeyWQQPCBSUXTZAMQ-DCWQJPKNSA-N
MW540.71 g/mol
LogP4.75
Rot. Bonds13

About methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 67023473) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID67023473
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC Namemethyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)CC[C@@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1
InChIInChI=1S/C30H44N4O5/c1-30(2,3)38-20-26(29(36)37-4)34-27(35)16-15-25(21-11-7-5-8-12-21)32-18-22-17-28(33-19-24(22)31)39-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,25-26,32H,5,7-8,11-12,15-16,18,20,31H2,1-4H3,(H,34,35)/t25-,26?/m1/s1
InChIKeyWQQPCBSUXTZAMQ-DCWQJPKNSA-N
XLogP4.75
TPSA124.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 67023473) is methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)CC[C@@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1.
What is the InChIKey of methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is WQQPCBSUXTZAMQ-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-30(2,3)38-20-26(29(36)37-4)34-27(35)16-15-25(21-11-7-5-8-12-21)32-18-22-17-28(33-19-24(22)31)39-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,25-26,32H,5,7-8,11-12,15-16,18,20,31H2,1-4H3,(H,34,35)/t25-,26?/m1/s1.
What are the key properties of methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 540.71 g/mol, XLogP of 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 67023473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).