methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C38H61N7O11 — CID 102323639

About methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 102323639) has the molecular formula C38H61N7O11 and a molecular weight of 791.94 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 102323639
• Molecular Formula: C38H61N7O11
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.44
• IUPAC Name: methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
• SMILES: COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H61N7O11/c1-23(27(46)44-38(10,11)32(51)54-12)40-30(49)36(6,7)45-29(48)26(20-16-17-21-39-33(52)55-22-25-18-14-13-15-19-25)42-31(50)37(8,9)43-28(47)24(2)41-34(53)56-35(3,4)5/h13-15,18-19,23-24,26H,16-17,20-22H2,1-12H3,(H,39,52)(H,40,49)(H,41,53)(H,42,50)(H,43,47)(H,44,46)(H,45,48)/t23-,24-,26-/m0/s1
• InChIKey: PDJXSPWVUPRMSJ-GNKBHMEESA-N
• XLogP: 1.84
• TPSA: 248.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 102323639) is methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

The InChIKey is PDJXSPWVUPRMSJ-GNKBHMEESA-N. The full InChI is InChI=1S/C38H61N7O11/c1-23(27(46)44-38(10,11)32(51)54-12)40-30(49)36(6,7)45-29(48)26(20-16-17-21-39-33(52)55-22-25-18-14-13-15-19-25)42-31(50)37(8,9)43-28(47)24(2)41-34(53)56-35(3,4)5/h13-15,18-19,23-24,26H,16-17,20-22H2,1-12H3,(H,39,52)(H,40,49)(H,41,53)(H,42,50)(H,43,47)(H,44,46)(H,45,48)/t23-,24-,26-/m0/s1.

What are the key properties of methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?

methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 791.94 g/mol, XLogP of 1.84, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 102323639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).