(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C29H34ClF3N4O5 — CID 53361885

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN4O3.C2HF3O2/c28-22-11-4-3-8-20(22)13-15-30-26(34)24-12-6-16-32(24)27(35)23(17-19-7-5-14-29-18-19)31-25(33)21-9-1-2-10-21;3-2(4,5)1(6)7/h3-5,7-8,11,14,18,21,23-24H,1-2,6,9-10,12-13,15-17H2,(H,30,34)(H,31,33);(H,6,7)/t23-,24-;/m0./s1
InChIKeyMWVDHMSQGCFPAP-UKOKCHKQSA-N
MW611.06 g/mol
LogP3.94
Rot. Bonds9

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361885) has the molecular formula C29H34ClF3N4O5 and a molecular weight of 611.06 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53361885
Molecular FormulaC29H34ClF3N4O5
Molecular Weight611.06 g/mol
Exact Mass610.22
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN4O3.C2HF3O2/c28-22-11-4-3-8-20(22)13-15-30-26(34)24-12-6-16-32(24)27(35)23(17-19-7-5-14-29-18-19)31-25(33)21-9-1-2-10-21;3-2(4,5)1(6)7/h3-5,7-8,11,14,18,21,23-24H,1-2,6,9-10,12-13,15-17H2,(H,30,34)(H,31,33);(H,6,7)/t23-,24-;/m0./s1
InChIKeyMWVDHMSQGCFPAP-UKOKCHKQSA-N
XLogP3.94
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.06
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361885) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MWVDHMSQGCFPAP-UKOKCHKQSA-N. The full InChI is InChI=1S/C27H33ClN4O3.C2HF3O2/c28-22-11-4-3-8-20(22)13-15-30-26(34)24-12-6-16-32(24)27(35)23(17-19-7-5-14-29-18-19)31-25(33)21-9-1-2-10-21;3-2(4,5)1(6)7/h3-5,7-8,11,14,18,21,23-24H,1-2,6,9-10,12-13,15-17H2,(H,30,34)(H,31,33);(H,6,7)/t23-,24-;/m0./s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.06 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-(cyclopentanecarbonylamino)-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).