(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid

C26H36N4O4S — CID 67346444

IUPAC(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
SMILESCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1CCN(C1CCCC1)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H36N4O4S/c1-15(2)12-21(25(32)33)30(19-6-4-5-7-19)11-10-17-13-18(9-8-16(17)3)22-14-20(23(27)31)24(35-22)29-26(28)34/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3,(H2,27,31)(H,32,33)(H3,28,29,34)/t21-/m0/s1
InChIKeyZKXTYXFMSRBCMR-NRFANRHFSA-N
MW500.67 g/mol
LogP4.60
Rot. Bonds11

About (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid

(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid (PubChem CID 67346444) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
PubChem CID67346444
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid
SMILESCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1CCN(C1CCCC1)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C26H36N4O4S/c1-15(2)12-21(25(32)33)30(19-6-4-5-7-19)11-10-17-13-18(9-8-16(17)3)22-14-20(23(27)31)24(35-22)29-26(28)34/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3,(H2,27,31)(H,32,33)(H3,28,29,34)/t21-/m0/s1
InChIKeyZKXTYXFMSRBCMR-NRFANRHFSA-N
XLogP4.60
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.60
H-Bond Donors ≤ 54
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-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid (CID 67346444) is (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid is Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1CCN(C1CCCC1)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
The InChIKey is ZKXTYXFMSRBCMR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-15(2)12-21(25(32)33)30(19-6-4-5-7-19)11-10-17-13-18(9-8-16(17)3)22-14-20(23(27)31)24(35-22)29-26(28)34/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3,(H2,27,31)(H,32,33)(H3,28,29,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid?
(2S)-2-[2-[5-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-2-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid has a molecular weight of 500.67 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 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-methylphenyl]ethyl-cyclopentylamino]-4-methylpentanoic acid is sourced from PubChem (CID 67346444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).