(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid

C21H25FN4O4S — CID 67370693

IUPAC(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC=Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(F)c1)C(=O)O
InChIInChI=1S/C21H25FN4O4S/c1-11(2)8-16(20(28)29)25-7-3-4-12-5-6-13(15(22)9-12)17-10-14(18(23)27)19(31-17)26-21(24)30/h3-6,9-11,16,25H,7-8H2,1-2H3,(H2,23,27)(H,28,29)(H3,24,26,30)/t16-/m0/s1
InChIKeyBUTNNEANRGZVRL-INIZCTEOSA-N
MW448.52 g/mol
LogP3.25
Rot. Bonds10

About (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid

(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid (PubChem CID 67370693) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid
PubChem CID67370693
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC=Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(F)c1)C(=O)O
InChIInChI=1S/C21H25FN4O4S/c1-11(2)8-16(20(28)29)25-7-3-4-12-5-6-13(15(22)9-12)17-10-14(18(23)27)19(31-17)26-21(24)30/h3-6,9-11,16,25H,7-8H2,1-2H3,(H2,23,27)(H,28,29)(H3,24,26,30)/t16-/m0/s1
InChIKeyBUTNNEANRGZVRL-INIZCTEOSA-N
XLogP3.25
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid (CID 67370693) is (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCC=Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?
The InChIKey is BUTNNEANRGZVRL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-11(2)8-16(20(28)29)25-7-3-4-12-5-6-13(15(22)9-12)17-10-14(18(23)27)19(31-17)26-21(24)30/h3-6,9-11,16,25H,7-8H2,1-2H3,(H2,23,27)(H,28,29)(H3,24,26,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid?
(2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enylamino]-4-methylpentanoic acid is sourced from PubChem (CID 67370693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).