2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid

C33H45N5O8 — CID 170589997

About 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid

2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid (PubChem CID 170589997) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid
• PubChem CID: 170589997
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN(C)C)C(=O)NCC(=O)NCOCC(=O)O
• InChI: InChI=1S/C33H45N5O8/c1-21(2)30(37-33(44)46-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26)32(43)36-27(15-9-10-16-38(3)4)31(42)34-17-28(39)35-20-45-19-29(40)41/h5-8,11-14,21,26-27,30H,9-10,15-20H2,1-4H3,(H,34,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t27-,30-/m0/s1
• InChIKey: DXUSOHZDIKUPGM-FIBWVYCGSA-N
• XLogP: 2.06
• TPSA: 175.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid?

The IUPAC name of 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid (CID 170589997) is 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid.

What is the SMILES notation for 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid?

The canonical SMILES for 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN(C)C)C(=O)NCC(=O)NCOCC(=O)O.

What is the InChIKey of 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid?

The InChIKey is DXUSOHZDIKUPGM-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-21(2)30(37-33(44)46-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26)32(43)36-27(15-9-10-16-38(3)4)31(42)34-17-28(39)35-20-45-19-29(40)41/h5-8,11-14,21,26-27,30H,9-10,15-20H2,1-4H3,(H,34,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t27-,30-/m0/s1.

What are the key properties of 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid?

2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid has a molecular weight of 639.75 g/mol, XLogP of 2.06, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-6-(dimethylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]methoxy]acetic acid is sourced from PubChem (CID 170589997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).