5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C23H28N4O4 — CID 53420130

IUPAC5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESC/N=C(\NC)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)
InChIKeyDQWCPMLQUQTZMJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.55
Rot. Bonds8

About 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 53420130) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID53420130
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESC/N=C(\NC)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)
InChIKeyDQWCPMLQUQTZMJ-UHFFFAOYSA-N
XLogP2.55
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 53420130) is 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is C/N=C(\NC)NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is DQWCPMLQUQTZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26).
What are the key properties of 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 424.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 53420130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).