2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C38H72N8O11 — CID 123211277

About 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 123211277) has the molecular formula C38H72N8O11 and a molecular weight of 817.04 g/mol. Its IUPAC name is 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 123211277
• Molecular Formula: C38H72N8O11
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.53
• IUPAC Name: 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)COC(C)C(NC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CCCCCCCCN)C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H72N8O11/c1-24(2)23-55-25(3)29(32(49)46-30(40)33(50)44-26(34(51)52)18-15-17-21-41-35(53)56-37(4,5)6)45-31(48)27(22-42-36(54)57-38(7,8)9)43-28(47)19-14-12-10-11-13-16-20-39/h24-27,29-30H,10-23,39-40H2,1-9H3,(H,41,53)(H,42,54)(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)
• InChIKey: FQFVJQGLJBMTDB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 291.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 123211277) is 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)COC(C)C(NC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)CCCCCCCCN)C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is FQFVJQGLJBMTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N8O11/c1-24(2)23-55-25(3)29(32(49)46-30(40)33(50)44-26(34(51)52)18-15-17-21-41-35(53)56-37(4,5)6)45-31(48)27(22-42-36(54)57-38(7,8)9)43-28(47)19-14-12-10-11-13-16-20-39/h24-27,29-30H,10-23,39-40H2,1-9H3,(H,41,53)(H,42,54)(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52).

What are the key properties of 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 817.04 g/mol, XLogP of 1.90, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-2-[[2-[[2-(9-aminononanoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 123211277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).