(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide

C28H28FN5O3 — CID 1152888

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1
InChIInChI=1S/C28H28FN5O3/c1-37-23-10-6-9-22(17-23)34(26(35)18-33-25-12-5-4-11-24(25)31-32-33)27(19-13-15-20(29)16-14-19)28(36)30-21-7-2-3-8-21/h4-6,9-17,21,27H,2-3,7-8,18H2,1H3,(H,30,36)/t27-/m0/s1
InChIKeyDLSVXTTXTITCKP-MHZLTWQESA-N
MW501.56 g/mol
LogP4.41
Rot. Bonds8

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide (PubChem CID 1152888) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
PubChem CID1152888
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1
InChIInChI=1S/C28H28FN5O3/c1-37-23-10-6-9-22(17-23)34(26(35)18-33-25-12-5-4-11-24(25)31-32-33)27(19-13-15-20(29)16-14-19)28(36)30-21-7-2-3-8-21/h4-6,9-17,21,27H,2-3,7-8,18H2,1H3,(H,30,36)/t27-/m0/s1
InChIKeyDLSVXTTXTITCKP-MHZLTWQESA-N
XLogP4.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide (CID 1152888) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1.
What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
The InChIKey is DLSVXTTXTITCKP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-37-23-10-6-9-22(17-23)34(26(35)18-33-25-12-5-4-11-24(25)31-32-33)27(19-13-15-20(29)16-14-19)28(36)30-21-7-2-3-8-21/h4-6,9-17,21,27H,2-3,7-8,18H2,1H3,(H,30,36)/t27-/m0/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide has a molecular weight of 501.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1152888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).