methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C30H42N4O7 — CID 67023589

IUPACmethyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C30H42N4O7/c1-30(2,3)40-20-25(29(36)39-4)33-27(35)16-15-24(21-11-7-5-8-12-21)31-18-22-17-28(32-19-26(22)34(37)38)41-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,24-25,31H,5,7-8,11-12,15-16,18,20H2,1-4H3,(H,33,35)/t24-,25?/m0/s1
InChIKeySXFJMTZEMHTVEM-SKCDSABHSA-N
MW570.69 g/mol
LogP5.07
Rot. Bonds14

About methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 67023589) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID67023589
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Namemethyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C30H42N4O7/c1-30(2,3)40-20-25(29(36)39-4)33-27(35)16-15-24(21-11-7-5-8-12-21)31-18-22-17-28(32-19-26(22)34(37)38)41-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,24-25,31H,5,7-8,11-12,15-16,18,20H2,1-4H3,(H,33,35)/t24-,25?/m0/s1
InChIKeySXFJMTZEMHTVEM-SKCDSABHSA-N
XLogP5.07
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]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-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 67023589) is methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is SXFJMTZEMHTVEM-SKCDSABHSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-30(2,3)40-20-25(29(36)39-4)33-27(35)16-15-24(21-11-7-5-8-12-21)31-18-22-17-28(32-19-26(22)34(37)38)41-23-13-9-6-10-14-23/h6,9-10,13-14,17,19,21,24-25,31H,5,7-8,11-12,15-16,18,20H2,1-4H3,(H,33,35)/t24-,25?/m0/s1.
What are the key properties of methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 570.69 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 67023589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).