methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

C31H41N3O7 — CID 10650658

About methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 10650658) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
• PubChem CID: 10650658
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C31H41N3O7/c1-30(2,3)41-29(39)33-24(19-22-13-15-23(35)16-14-22)26(36)34-31(17-9-6-10-18-31)28(38)32-25(27(37)40-4)20-21-11-7-5-8-12-21/h5,7-8,11-16,24-25,35H,6,9-10,17-20H2,1-4H3,(H,32,38)(H,33,39)(H,34,36)/t24-,25-/m0/s1
• InChIKey: NIMJHDUQXRBUAU-DQEYMECFSA-N
• XLogP: 3.55
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 10650658) is methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?

The InChIKey is NIMJHDUQXRBUAU-DQEYMECFSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-30(2,3)41-29(39)33-24(19-22-13-15-23(35)16-14-22)26(36)34-31(17-9-6-10-18-31)28(38)32-25(27(37)40-4)20-21-11-7-5-8-12-21/h5,7-8,11-16,24-25,35H,6,9-10,17-20H2,1-4H3,(H,32,38)(H,33,39)(H,34,36)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 567.68 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10650658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).