(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid

C26H30FN5O4 — CID 68995201

IUPAC(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
SMILESC/N=C(\NC)NCCC[C@H](NCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C26H30FN5O4/c1-28-26(29-2)31-10-3-4-21(25(34)35)30-11-9-15-5-7-18-16(12-15)14-36-23(18)22-19-13-17(27)6-8-20(19)32-24(22)33/h5-8,12-13,21,30H,3-4,9-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,28,29,31)/t21-/m0/s1
InChIKeyFDEAKWSPWDAHPA-NRFANRHFSA-N
MW495.56 g/mol
LogP2.34
Rot. Bonds9

About (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid

(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid (PubChem CID 68995201) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
PubChem CID68995201
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
SMILESC/N=C(\NC)NCCC[C@H](NCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C26H30FN5O4/c1-28-26(29-2)31-10-3-4-21(25(34)35)30-11-9-15-5-7-18-16(12-15)14-36-23(18)22-19-13-17(27)6-8-20(19)32-24(22)33/h5-8,12-13,21,30H,3-4,9-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,28,29,31)/t21-/m0/s1
InChIKeyFDEAKWSPWDAHPA-NRFANRHFSA-N
XLogP2.34
TPSA124.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid?
The IUPAC name of (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid (CID 68995201) is (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid is C/N=C(\NC)NCCC[C@H](NCCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(=O)O.
What is the InChIKey of (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid?
The InChIKey is FDEAKWSPWDAHPA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-28-26(29-2)31-10-3-4-21(25(34)35)30-11-9-15-5-7-18-16(12-15)14-36-23(18)22-19-13-17(27)6-8-20(19)32-24(22)33/h5-8,12-13,21,30H,3-4,9-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,28,29,31)/t21-/m0/s1.
What are the key properties of (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid?
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid has a molecular weight of 495.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid is sourced from PubChem (CID 68995201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).