6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C34H54FN5O7 — CID 172897818

About 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate

6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 172897818) has the molecular formula C34H54FN5O7 and a molecular weight of 663.83 g/mol. Its IUPAC name is 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 172897818
• Molecular Formula: C34H54FN5O7
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.40
• IUPAC Name: 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCCCCCCN)C(C)(C)C
• InChI: InChI=1S/C34H54FN5O7/c1-22(37-32(45)47-34(5,6)7)28(41)39-27(33(2,3)4)30(43)40-19-12-13-26(40)29(42)38-25(21-23-14-16-24(35)17-15-23)31(44)46-20-11-9-8-10-18-36/h14-17,22,25-27H,8-13,18-21,36H2,1-7H3,(H,37,45)(H,38,42)(H,39,41)/t22-,25-,26-,27+/m0/s1
• InChIKey: LETLGDPPDQYAJJ-DQTXXJETSA-N
• XLogP: 3.35
• TPSA: 169.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 172897818) is 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCCCCCCN)C(C)(C)C.

What is the InChIKey of 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is LETLGDPPDQYAJJ-DQTXXJETSA-N. The full InChI is InChI=1S/C34H54FN5O7/c1-22(37-32(45)47-34(5,6)7)28(41)39-27(33(2,3)4)30(43)40-19-12-13-26(40)29(42)38-25(21-23-14-16-24(35)17-15-23)31(44)46-20-11-9-8-10-18-36/h14-17,22,25-27H,8-13,18-21,36H2,1-7H3,(H,37,45)(H,38,42)(H,39,41)/t22-,25-,26-,27+/m0/s1.

What are the key properties of 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 663.83 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl (2S)-2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 172897818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).