(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid

C20H25FN4O4S — CID 59273132

IUPAC(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)O
InChIInChI=1S/C20H25FN4O4S/c1-10(2)7-15(19(27)28)24-6-5-11-8-12(3-4-14(11)21)16-9-13(17(22)26)18(30-16)25-20(23)29/h3-4,8-10,15,24H,5-7H2,1-2H3,(H2,22,26)(H,27,28)(H3,23,25,29)/t15-/m0/s1
InChIKeyPUQBMUHWKSKZPR-HNNXBMFYSA-N
MW436.51 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid

(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid (PubChem CID 59273132) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid
PubChem CID59273132
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)O
InChIInChI=1S/C20H25FN4O4S/c1-10(2)7-15(19(27)28)24-6-5-11-8-12(3-4-14(11)21)16-9-13(17(22)26)18(30-16)25-20(23)29/h3-4,8-10,15,24H,5-7H2,1-2H3,(H2,22,26)(H,27,28)(H3,23,25,29)/t15-/m0/s1
InChIKeyPUQBMUHWKSKZPR-HNNXBMFYSA-N
XLogP2.78
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid (CID 59273132) is (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCCc1cc(-c2cc(C(N)=O)c(NC(N)=O)s2)ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid?
The InChIKey is PUQBMUHWKSKZPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-10(2)7-15(19(27)28)24-6-5-11-8-12(3-4-14(11)21)16-9-13(17(22)26)18(30-16)25-20(23)29/h3-4,8-10,15,24H,5-7H2,1-2H3,(H2,22,26)(H,27,28)(H3,23,25,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid?
(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-fluorophenyl]ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 59273132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).