2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid

C21H28N4O4S — CID 66770270

IUPAC2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(C(C)c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O
InChIInChI=1S/C21H28N4O4S/c1-11(2)8-16(20(27)28)24-10-13-4-6-14(7-5-13)12(3)17-9-15(18(22)26)19(30-17)25-21(23)29/h4-7,9,11-12,16,24H,8,10H2,1-3H3,(H2,22,26)(H,27,28)(H3,23,25,29)
InChIKeyAEJDXHQDRBKFCV-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.08
Rot. Bonds10

About 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid

2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66770270) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66770270
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(C(C)c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O
InChIInChI=1S/C21H28N4O4S/c1-11(2)8-16(20(27)28)24-10-13-4-6-14(7-5-13)12(3)17-9-15(18(22)26)19(30-17)25-21(23)29/h4-7,9,11-12,16,24H,8,10H2,1-3H3,(H2,22,26)(H,27,28)(H3,23,25,29)
InChIKeyAEJDXHQDRBKFCV-UHFFFAOYSA-N
XLogP3.08
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid (CID 66770270) is 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(C(C)c2cc(C(N)=O)c(NC(N)=O)s2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is AEJDXHQDRBKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-11(2)8-16(20(27)28)24-10-13-4-6-14(7-5-13)12(3)17-9-15(18(22)26)19(30-17)25-21(23)29/h4-7,9,11-12,16,24H,8,10H2,1-3H3,(H2,22,26)(H,27,28)(H3,23,25,29).
What are the key properties of 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid?
2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 432.55 g/mol, XLogP of 3.08, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66770270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).