methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate

C35H47N5O9 — CID 3130513

About methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate

methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate (PubChem CID 3130513) has the molecular formula C35H47N5O9 and a molecular weight of 681.79 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
• PubChem CID: 3130513
• Molecular Formula: C35H47N5O9
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.34
• IUPAC Name: methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
• SMILES: COC(=O)C(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)O
• InChI: InChI=1S/C35H47N5O9/c1-22(41)29(32(44)47-5)40-30(42)27(17-11-12-18-36-33(45)48-21-23-13-7-6-8-14-23)38-31(43)28(39-34(46)49-35(2,3)4)19-24-20-37-26-16-10-9-15-25(24)26/h6-10,13-16,20,22,27-29,37,41H,11-12,17-19,21H2,1-5H3,(H,36,45)(H,38,43)(H,39,46)(H,40,42)
• InChIKey: YFDCTGFDDUMDKJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 197.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?

The IUPAC name of methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate (CID 3130513) is methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate.

What is the SMILES notation for methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?

The canonical SMILES for methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate is COC(=O)C(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)O.

What is the InChIKey of methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?

The InChIKey is YFDCTGFDDUMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O9/c1-22(41)29(32(44)47-5)40-30(42)27(17-11-12-18-36-33(45)48-21-23-13-7-6-8-14-23)38-31(43)28(39-34(46)49-35(2,3)4)19-24-20-37-26-16-10-9-15-25(24)26/h6-10,13-16,20,22,27-29,37,41H,11-12,17-19,21H2,1-5H3,(H,36,45)(H,38,43)(H,39,46)(H,40,42).

What are the key properties of methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate?

methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate has a molecular weight of 681.79 g/mol, XLogP of 3.22, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate is sourced from PubChem (CID 3130513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).